LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8548760 2.8548760 2.8548760 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.548760 28.548760 28.548760) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.548760 28.548760 28.548760) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23268.1442449223 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_634187028437_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7949.8814 -7949.8814 -8030.7966 -8030.7966 313.15 313.15 23268.144 23268.144 3714.3539 3714.3539 1000 -7864.8153 -7864.8153 -7939.0541 -7939.0541 287.31187 287.31187 23387.334 23387.334 451.46413 451.46413 Loop time of 12.1947 on 1 procs for 1000 steps with 2000 atoms Performance: 7.085 ns/day, 3.387 hours/ns, 82.003 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.967 | 11.967 | 11.967 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044797 | 0.044797 | 0.044797 | 0.0 | 0.37 Output | 0.00028638 | 0.00028638 | 0.00028638 | 0.0 | 0.00 Modify | 0.15594 | 0.15594 | 0.15594 | 0.0 | 1.28 Other | | 0.02707 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7864.8153 -7864.8153 -7939.0541 -7939.0541 287.31187 287.31187 23387.334 23387.334 451.46413 451.46413 2000 -7864.4346 -7864.4346 -7946.1836 -7946.1836 316.3771 316.3771 23389.663 23389.663 -315.1816 -315.1816 Loop time of 12.4583 on 1 procs for 1000 steps with 2000 atoms Performance: 6.935 ns/day, 3.461 hours/ns, 80.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043362 | 0.043362 | 0.043362 | 0.0 | 0.35 Output | 0.00013273 | 0.00013273 | 0.00013273 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 1.21 Other | | 0.02491 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278568.0 ave 278568 max 278568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278568 Ave neighs/atom = 139.28400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7864.4346 -7864.4346 -7946.1836 -7946.1836 316.3771 316.3771 23389.663 23389.663 -315.1816 -315.1816 3000 -7865.4063 -7865.4063 -7944.2897 -7944.2897 305.28688 305.28688 23371.142 23371.142 1095.8085 1095.8085 Loop time of 12.8127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.743 ns/day, 3.559 hours/ns, 78.048 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.58 | 12.58 | 12.58 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045796 | 0.045796 | 0.045796 | 0.0 | 0.36 Output | 0.00021462 | 0.00021462 | 0.00021462 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 1.25 Other | | 0.02722 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277394.0 ave 277394 max 277394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277394 Ave neighs/atom = 138.69700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7865.4063 -7865.4063 -7944.2897 -7944.2897 305.28688 305.28688 23371.142 23371.142 1095.8085 1095.8085 4000 -7863.9416 -7863.9416 -7946.2343 -7946.2343 318.48111 318.48111 23418.905 23418.905 -1851.1396 -1851.1396 Loop time of 12.6058 on 1 procs for 1000 steps with 2000 atoms Performance: 6.854 ns/day, 3.502 hours/ns, 79.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.381 | 12.381 | 12.381 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044026 | 0.044026 | 0.044026 | 0.0 | 0.35 Output | 0.0001217 | 0.0001217 | 0.0001217 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 1.23 Other | | 0.02521 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278020.0 ave 278020 max 278020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278020 Ave neighs/atom = 139.01000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7863.9416 -7863.9416 -7946.2343 -7946.2343 318.48111 318.48111 23418.905 23418.905 -1851.1396 -1851.1396 5000 -7865.7565 -7865.7565 -7946.758 -7946.758 313.48433 313.48433 23417.789 23417.789 -1537.6987 -1537.6987 Loop time of 12.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 6.723 ns/day, 3.570 hours/ns, 77.811 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.622 | 12.622 | 12.622 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044796 | 0.044796 | 0.044796 | 0.0 | 0.35 Output | 9.2385e-05 | 9.2385e-05 | 9.2385e-05 | 0.0 | 0.00 Modify | 0.15936 | 0.15936 | 0.15936 | 0.0 | 1.24 Other | | 0.02527 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277202.0 ave 277202 max 277202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277202 Ave neighs/atom = 138.60100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.541216342077, Press = 1007.22763010505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7865.7565 -7865.7565 -7946.758 -7946.758 313.48433 313.48433 23417.789 23417.789 -1537.6987 -1537.6987 6000 -7863.2803 -7863.2803 -7944.0931 -7944.0931 312.75413 312.75413 23377.066 23377.066 856.35596 856.35596 Loop time of 12.7874 on 1 procs for 1000 steps with 2000 atoms Performance: 6.757 ns/day, 3.552 hours/ns, 78.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045618 | 0.045618 | 0.045618 | 0.0 | 0.36 Output | 0.00010732 | 0.00010732 | 0.00010732 | 0.0 | 0.00 Modify | 0.17191 | 0.17191 | 0.17191 | 0.0 | 1.34 Other | | 0.02656 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276834.0 ave 276834 max 276834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276834 Ave neighs/atom = 138.41700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769802664066, Press = 50.9633858011552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7863.2803 -7863.2803 -7944.0931 -7944.0931 312.75413 312.75413 23377.066 23377.066 856.35596 856.35596 7000 -7864.6115 -7864.6115 -7946.1076 -7946.1076 315.39822 315.39822 23396.834 23396.834 59.463223 59.463223 Loop time of 12.7372 on 1 procs for 1000 steps with 2000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.510 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.504 | 12.504 | 12.504 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044638 | 0.044638 | 0.044638 | 0.0 | 0.35 Output | 9.1704e-05 | 9.1704e-05 | 9.1704e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 1.28 Other | | 0.0249 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278116.0 ave 278116 max 278116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278116 Ave neighs/atom = 139.05800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973194248793, Press = 12.6002424413793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7864.6115 -7864.6115 -7946.1076 -7946.1076 315.39822 315.39822 23396.834 23396.834 59.463223 59.463223 8000 -7870.6434 -7870.6434 -7947.6101 -7947.6101 297.86921 297.86921 23398.013 23398.013 -925.65804 -925.65804 Loop time of 12.5962 on 1 procs for 1000 steps with 2000 atoms Performance: 6.859 ns/day, 3.499 hours/ns, 79.389 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043696 | 0.043696 | 0.043696 | 0.0 | 0.35 Output | 6.5056e-05 | 6.5056e-05 | 6.5056e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 1.27 Other | | 0.02479 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277328.0 ave 277328 max 277328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277328 Ave neighs/atom = 138.66400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.2600634379, Press = 24.888047113713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7870.6434 -7870.6434 -7947.6101 -7947.6101 297.86921 297.86921 23398.013 23398.013 -925.65804 -925.65804 9000 -7863.2265 -7863.2265 -7946.6529 -7946.6529 322.86876 322.86876 23408.619 23408.619 -756.96416 -756.96416 Loop time of 12.7126 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044564 | 0.044564 | 0.044564 | 0.0 | 0.35 Output | 0.00018942 | 0.00018942 | 0.00018942 | 0.0 | 0.00 Modify | 0.16218 | 0.16218 | 0.16218 | 0.0 | 1.28 Other | | 0.02533 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277496.0 ave 277496 max 277496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277496 Ave neighs/atom = 138.74800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.192962271677, Press = 16.31452362795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7863.2265 -7863.2265 -7946.6529 -7946.6529 322.86876 322.86876 23408.619 23408.619 -756.96416 -756.96416 10000 -7867.9561 -7867.9561 -7948.5222 -7948.5222 311.79912 311.79912 23381.47 23381.47 513.33184 513.33184 Loop time of 12.6499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.830 ns/day, 3.514 hours/ns, 79.052 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.422 | 12.422 | 12.422 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044131 | 0.044131 | 0.044131 | 0.0 | 0.35 Output | 6.4988e-05 | 6.4988e-05 | 6.4988e-05 | 0.0 | 0.00 Modify | 0.15961 | 0.15961 | 0.15961 | 0.0 | 1.26 Other | | 0.0245 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277008.0 ave 277008 max 277008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277008 Ave neighs/atom = 138.50400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.176793487383, Press = 19.7620882068129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7867.9561 -7867.9561 -7948.5222 -7948.5222 311.79912 311.79912 23381.47 23381.47 513.33184 513.33184 11000 -7865.5315 -7865.5315 -7946.3968 -7946.3968 312.95715 312.95715 23370.751 23370.751 1563.1928 1563.1928 Loop time of 12.6696 on 1 procs for 1000 steps with 2000 atoms Performance: 6.819 ns/day, 3.519 hours/ns, 78.929 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.439 | 12.439 | 12.439 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044091 | 0.044091 | 0.044091 | 0.0 | 0.35 Output | 0.00010289 | 0.00010289 | 0.00010289 | 0.0 | 0.00 Modify | 0.16177 | 0.16177 | 0.16177 | 0.0 | 1.28 Other | | 0.02509 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277452.0 ave 277452 max 277452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277452 Ave neighs/atom = 138.72600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.587278641678, Press = 6.76923378401017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7865.5315 -7865.5315 -7946.3968 -7946.3968 312.95715 312.95715 23370.751 23370.751 1563.1928 1563.1928 12000 -7865.9929 -7865.9929 -7944.2809 -7944.2809 302.98264 302.98264 23409.238 23409.238 -1034.4632 -1034.4632 Loop time of 13.2729 on 1 procs for 1000 steps with 2000 atoms Performance: 6.509 ns/day, 3.687 hours/ns, 75.341 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.025 | 13.025 | 13.025 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046974 | 0.046974 | 0.046974 | 0.0 | 0.35 Output | 0.00010888 | 0.00010888 | 0.00010888 | 0.0 | 0.00 Modify | 0.17387 | 0.17387 | 0.17387 | 0.0 | 1.31 Other | | 0.02726 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277794.0 ave 277794 max 277794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277794 Ave neighs/atom = 138.89700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938638849373, Press = 0.526785012552574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7865.9929 -7865.9929 -7944.2809 -7944.2809 302.98264 302.98264 23409.238 23409.238 -1034.4632 -1034.4632 13000 -7859.6068 -7859.6068 -7942.8722 -7942.8722 322.24558 322.24558 23434.581 23434.581 -2468.6571 -2468.6571 Loop time of 13.0024 on 1 procs for 1000 steps with 2000 atoms Performance: 6.645 ns/day, 3.612 hours/ns, 76.909 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.749 | 12.749 | 12.749 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058236 | 0.058236 | 0.058236 | 0.0 | 0.45 Output | 9.7901e-05 | 9.7901e-05 | 9.7901e-05 | 0.0 | 0.00 Modify | 0.16803 | 0.16803 | 0.16803 | 0.0 | 1.29 Other | | 0.02658 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277188.0 ave 277188 max 277188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277188 Ave neighs/atom = 138.59400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.302978604286, Press = 13.7562293960029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7859.6068 -7859.6068 -7942.8722 -7942.8722 322.24558 322.24558 23434.581 23434.581 -2468.6571 -2468.6571 14000 -7864.9641 -7864.9641 -7947.3823 -7947.3823 318.96706 318.96706 23368.455 23368.455 1308.7678 1308.7678 Loop time of 12.9495 on 1 procs for 1000 steps with 2000 atoms Performance: 6.672 ns/day, 3.597 hours/ns, 77.223 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.711 | 12.711 | 12.711 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045325 | 0.045325 | 0.045325 | 0.0 | 0.35 Output | 0.00010095 | 0.00010095 | 0.00010095 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 1.30 Other | | 0.0255 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277266.0 ave 277266 max 277266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277266 Ave neighs/atom = 138.63300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399415903504, Press = 11.3196664313689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7864.9641 -7864.9641 -7947.3823 -7947.3823 318.96706 318.96706 23368.455 23368.455 1308.7678 1308.7678 15000 -7867.724 -7867.724 -7947.8743 -7947.8743 310.1899 310.1899 23381.303 23381.303 362.28879 362.28879 Loop time of 12.6753 on 1 procs for 1000 steps with 2000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.894 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.445 | 12.445 | 12.445 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 0.35 Output | 9.7258e-05 | 9.7258e-05 | 9.7258e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 1.28 Other | | 0.02481 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277828.0 ave 277828 max 277828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277828 Ave neighs/atom = 138.91400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465684132164, Press = 3.56505431750955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7867.724 -7867.724 -7947.8743 -7947.8743 310.1899 310.1899 23381.303 23381.303 362.28879 362.28879 16000 -7868.2152 -7868.2152 -7948.22 -7948.22 309.62672 309.62672 23399.877 23399.877 -560.97071 -560.97071 Loop time of 12.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 6.646 ns/day, 3.611 hours/ns, 76.926 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.756 | 12.756 | 12.756 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045887 | 0.045887 | 0.045887 | 0.0 | 0.35 Output | 9.3737e-05 | 9.3737e-05 | 9.3737e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 1.31 Other | | 0.02645 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277318.0 ave 277318 max 277318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277318 Ave neighs/atom = 138.65900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424315168867, Press = 3.11001500969595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7868.2152 -7868.2152 -7948.22 -7948.22 309.62672 309.62672 23399.877 23399.877 -560.97071 -560.97071 17000 -7864.3049 -7864.3049 -7944.7819 -7944.7819 311.45434 311.45434 23391.359 23391.359 248.05297 248.05297 Loop time of 13.21 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.669 hours/ns, 75.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.964 | 12.964 | 12.964 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046544 | 0.046544 | 0.046544 | 0.0 | 0.35 Output | 9.4969e-05 | 9.4969e-05 | 9.4969e-05 | 0.0 | 0.00 Modify | 0.17332 | 0.17332 | 0.17332 | 0.0 | 1.31 Other | | 0.02632 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277058.0 ave 277058 max 277058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277058 Ave neighs/atom = 138.52900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.130384300163, Press = 8.93585569401906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7864.3049 -7864.3049 -7944.7819 -7944.7819 311.45434 311.45434 23391.359 23391.359 248.05297 248.05297 18000 -7867.0652 -7867.0652 -7948.1782 -7948.1782 313.91557 313.91557 23343.082 23343.082 3187.3261 3187.3261 Loop time of 12.6434 on 1 procs for 1000 steps with 2000 atoms Performance: 6.834 ns/day, 3.512 hours/ns, 79.092 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.416 | 12.416 | 12.416 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043479 | 0.043479 | 0.043479 | 0.0 | 0.34 Output | 9.1193e-05 | 9.1193e-05 | 9.1193e-05 | 0.0 | 0.00 Modify | 0.15954 | 0.15954 | 0.15954 | 0.0 | 1.26 Other | | 0.02438 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277588.0 ave 277588 max 277588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277588 Ave neighs/atom = 138.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.102831008895, Press = 4.21428953469153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7867.0652 -7867.0652 -7948.1782 -7948.1782 313.91557 313.91557 23343.082 23343.082 3187.3261 3187.3261 19000 -7860.6902 -7860.6902 -7943.6182 -7943.6182 320.9399 320.9399 23403.247 23403.247 -627.10747 -627.10747 Loop time of 13.1835 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.853 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.939 | 12.939 | 12.939 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047105 | 0.047105 | 0.047105 | 0.0 | 0.36 Output | 0.00072416 | 0.00072416 | 0.00072416 | 0.0 | 0.01 Modify | 0.17126 | 0.17126 | 0.17126 | 0.0 | 1.30 Other | | 0.02587 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277680.0 ave 277680 max 277680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277680 Ave neighs/atom = 138.84000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.286992574038, Press = -1.63478008759418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7860.6902 -7860.6902 -7943.6182 -7943.6182 320.9399 320.9399 23403.247 23403.247 -627.10747 -627.10747 20000 -7866.0946 -7866.0946 -7946.6025 -7946.6025 311.57399 311.57399 23398.068 23398.068 -666.74407 -666.74407 Loop time of 12.5967 on 1 procs for 1000 steps with 2000 atoms Performance: 6.859 ns/day, 3.499 hours/ns, 79.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043988 | 0.043988 | 0.043988 | 0.0 | 0.35 Output | 9.5597e-05 | 9.5597e-05 | 9.5597e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 1.27 Other | | 0.02472 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277558.0 ave 277558 max 277558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277558 Ave neighs/atom = 138.77900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.300301172467, Press = 4.08498181709132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7866.0946 -7866.0946 -7946.6025 -7946.6025 311.57399 311.57399 23398.068 23398.068 -666.74407 -666.74407 21000 -7862.2996 -7862.2996 -7944.8052 -7944.8052 319.30537 319.30537 23386.685 23386.685 748.61203 748.61203 Loop time of 12.4029 on 1 procs for 1000 steps with 2000 atoms Performance: 6.966 ns/day, 3.445 hours/ns, 80.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.182 | 12.182 | 12.182 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042889 | 0.042889 | 0.042889 | 0.0 | 0.35 Output | 9.0409e-05 | 9.0409e-05 | 9.0409e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 1.24 Other | | 0.02362 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277308.0 ave 277308 max 277308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277308 Ave neighs/atom = 138.65400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427685881021, Press = 3.155457650449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7862.2996 -7862.2996 -7944.8052 -7944.8052 319.30537 319.30537 23386.685 23386.685 748.61203 748.61203 22000 -7865.968 -7865.968 -7944.8518 -7944.8518 305.28836 305.28836 23390.923 23390.923 243.7822 243.7822 Loop time of 12.8691 on 1 procs for 1000 steps with 2000 atoms Performance: 6.714 ns/day, 3.575 hours/ns, 77.705 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.634 | 12.634 | 12.634 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045645 | 0.045645 | 0.045645 | 0.0 | 0.35 Output | 9.4245e-05 | 9.4245e-05 | 9.4245e-05 | 0.0 | 0.00 Modify | 0.16404 | 0.16404 | 0.16404 | 0.0 | 1.27 Other | | 0.0249 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277576.0 ave 277576 max 277576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277576 Ave neighs/atom = 138.78800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447605361703, Press = 1.50083777315138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7865.968 -7865.968 -7944.8518 -7944.8518 305.28836 305.28836 23390.923 23390.923 243.7822 243.7822 23000 -7863.5136 -7863.5136 -7946.4028 -7946.4028 320.78969 320.78969 23416.774 23416.774 -1643.0907 -1643.0907 Loop time of 12.525 on 1 procs for 1000 steps with 2000 atoms Performance: 6.898 ns/day, 3.479 hours/ns, 79.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.299 | 12.299 | 12.299 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04367 | 0.04367 | 0.04367 | 0.0 | 0.35 Output | 8.7111e-05 | 8.7111e-05 | 8.7111e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 1.26 Other | | 0.02427 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277586.0 ave 277586 max 277586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277586 Ave neighs/atom = 138.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426068014919, Press = 3.40408609138013 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7863.5136 -7863.5136 -7946.4028 -7946.4028 320.78969 320.78969 23416.774 23416.774 -1643.0907 -1643.0907 24000 -7863.8146 -7863.8146 -7941.7016 -7941.7016 301.43087 301.43087 23377.034 23377.034 1297.3021 1297.3021 Loop time of 12.6325 on 1 procs for 1000 steps with 2000 atoms Performance: 6.840 ns/day, 3.509 hours/ns, 79.161 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.403 | 12.403 | 12.403 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044043 | 0.044043 | 0.044043 | 0.0 | 0.35 Output | 0.00016877 | 0.00016877 | 0.00016877 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 1.27 Other | | 0.02444 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277252.0 ave 277252 max 277252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277252 Ave neighs/atom = 138.62600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412700721133, Press = 4.8500141021221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7863.8146 -7863.8146 -7941.7016 -7941.7016 301.43087 301.43087 23377.034 23377.034 1297.3021 1297.3021 25000 -7864.253 -7864.253 -7945.9348 -7945.9348 316.11717 316.11717 23385.944 23385.944 506.98329 506.98329 Loop time of 12.642 on 1 procs for 1000 steps with 2000 atoms Performance: 6.834 ns/day, 3.512 hours/ns, 79.102 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.409 | 12.409 | 12.409 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043762 | 0.043762 | 0.043762 | 0.0 | 0.35 Output | 9.6e-05 | 9.6e-05 | 9.6e-05 | 0.0 | 0.00 Modify | 0.16514 | 0.16514 | 0.16514 | 0.0 | 1.31 Other | | 0.02429 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278000.0 ave 278000 max 278000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278000 Ave neighs/atom = 139.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.556331613508, Press = -0.846189065121615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7864.253 -7864.253 -7945.9348 -7945.9348 316.11717 316.11717 23385.944 23385.944 506.98329 506.98329 26000 -7862.4706 -7862.4706 -7944.8063 -7944.8063 318.64745 318.64745 23440.703 23440.703 -3032.5561 -3032.5561 Loop time of 12.7022 on 1 procs for 1000 steps with 2000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.727 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.473 | 12.473 | 12.473 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04415 | 0.04415 | 0.04415 | 0.0 | 0.35 Output | 8.7304e-05 | 8.7304e-05 | 8.7304e-05 | 0.0 | 0.00 Modify | 0.16094 | 0.16094 | 0.16094 | 0.0 | 1.27 Other | | 0.02436 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277362.0 ave 277362 max 277362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277362 Ave neighs/atom = 138.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58843720126, Press = 0.133319356435479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7862.4706 -7862.4706 -7944.8063 -7944.8063 318.64745 318.64745 23440.703 23440.703 -3032.5561 -3032.5561 27000 -7867.1359 -7867.1359 -7946.4435 -7946.4435 306.92868 306.92868 23387.527 23387.527 486.81885 486.81885 Loop time of 12.1655 on 1 procs for 1000 steps with 2000 atoms Performance: 7.102 ns/day, 3.379 hours/ns, 82.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.952 | 11.952 | 11.952 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041728 | 0.041728 | 0.041728 | 0.0 | 0.34 Output | 0.0001786 | 0.0001786 | 0.0001786 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 1.22 Other | | 0.02275 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277176.0 ave 277176 max 277176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277176 Ave neighs/atom = 138.58800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.581410766726, Press = 5.42469174705248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7867.1359 -7867.1359 -7946.4435 -7946.4435 306.92868 306.92868 23387.527 23387.527 486.81885 486.81885 28000 -7865.8522 -7865.8522 -7945.1515 -7945.1515 306.8966 306.8966 23377.045 23377.045 882.54415 882.54415 Loop time of 12.2696 on 1 procs for 1000 steps with 2000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.502 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 0.34 Output | 9.9526e-05 | 9.9526e-05 | 9.9526e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 1.22 Other | | 0.02322 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277506.0 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.75300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.533893279819, Press = 2.01292642240406 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7865.8522 -7865.8522 -7945.1515 -7945.1515 306.8966 306.8966 23377.045 23377.045 882.54415 882.54415 29000 -7861.1513 -7861.1513 -7943.0949 -7943.0949 317.13048 317.13048 23407.124 23407.124 -633.04558 -633.04558 Loop time of 12.4367 on 1 procs for 1000 steps with 2000 atoms Performance: 6.947 ns/day, 3.455 hours/ns, 80.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.215 | 12.215 | 12.215 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 0.35 Output | 0.00019902 | 0.00019902 | 0.00019902 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 1.24 Other | | 0.02426 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277988.0 ave 277988 max 277988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277988 Ave neighs/atom = 138.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455557364027, Press = 1.70978224942034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7861.1513 -7861.1513 -7943.0949 -7943.0949 317.13048 317.13048 23407.124 23407.124 -633.04558 -633.04558 30000 -7865.3571 -7865.3571 -7946.4333 -7946.4333 313.77343 313.77343 23394.693 23394.693 220.09744 220.09744 Loop time of 12.2008 on 1 procs for 1000 steps with 2000 atoms Performance: 7.082 ns/day, 3.389 hours/ns, 81.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.987 | 11.987 | 11.987 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041917 | 0.041917 | 0.041917 | 0.0 | 0.34 Output | 9.5428e-05 | 9.5428e-05 | 9.5428e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 1.22 Other | | 0.02276 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277534.0 ave 277534 max 277534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277534 Ave neighs/atom = 138.76700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.551403709037, Press = 3.3946677827858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7865.3571 -7865.3571 -7946.4333 -7946.4333 313.77343 313.77343 23394.693 23394.693 220.09744 220.09744 31000 -7861.7564 -7861.7564 -7943.8528 -7943.8528 317.72166 317.72166 23355.375 23355.375 2857.9926 2857.9926 Loop time of 12.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 6.945 ns/day, 3.456 hours/ns, 80.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.22 | 12.22 | 12.22 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043062 | 0.043062 | 0.043062 | 0.0 | 0.35 Output | 9.0398e-05 | 9.0398e-05 | 9.0398e-05 | 0.0 | 0.00 Modify | 0.15481 | 0.15481 | 0.15481 | 0.0 | 1.24 Other | | 0.02362 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277154.0 ave 277154 max 277154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277154 Ave neighs/atom = 138.57700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545636728832, Press = 4.39132625797084 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7861.7564 -7861.7564 -7943.8528 -7943.8528 317.72166 317.72166 23355.375 23355.375 2857.9926 2857.9926 32000 -7865.037 -7865.037 -7944.5438 -7944.5438 307.69966 307.69966 23354.958 23354.958 2571.5035 2571.5035 Loop time of 12.3479 on 1 procs for 1000 steps with 2000 atoms Performance: 6.997 ns/day, 3.430 hours/ns, 80.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.13 | 12.13 | 12.13 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042745 | 0.042745 | 0.042745 | 0.0 | 0.35 Output | 9.7276e-05 | 9.7276e-05 | 9.7276e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 1.23 Other | | 0.02297 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278318.0 ave 278318 max 278318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278318 Ave neighs/atom = 139.15900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.569969512495, Press = -0.105987436377331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7865.037 -7865.037 -7944.5438 -7944.5438 307.69966 307.69966 23354.958 23354.958 2571.5035 2571.5035 33000 -7870.0411 -7870.0411 -7947.744 -7947.744 300.7181 300.7181 23408.647 23408.647 -1267.1356 -1267.1356 Loop time of 12.4429 on 1 procs for 1000 steps with 2000 atoms Performance: 6.944 ns/day, 3.456 hours/ns, 80.367 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.222 | 12.222 | 12.222 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042796 | 0.042796 | 0.042796 | 0.0 | 0.34 Output | 9.0402e-05 | 9.0402e-05 | 9.0402e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 1.24 Other | | 0.02411 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278024.0 ave 278024 max 278024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278024 Ave neighs/atom = 139.01200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479084741645, Press = 0.794465503735447 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7870.0411 -7870.0411 -7947.744 -7947.744 300.7181 300.7181 23408.647 23408.647 -1267.1356 -1267.1356 34000 -7864.1921 -7864.1921 -7946.6394 -7946.6394 319.07965 319.07965 23402.786 23402.786 -581.25307 -581.25307 Loop time of 12.4603 on 1 procs for 1000 steps with 2000 atoms Performance: 6.934 ns/day, 3.461 hours/ns, 80.255 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.239 | 12.239 | 12.239 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 0.35 Output | 9.4657e-05 | 9.4657e-05 | 9.4657e-05 | 0.0 | 0.00 Modify | 0.15464 | 0.15464 | 0.15464 | 0.0 | 1.24 Other | | 0.02369 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277030.0 ave 277030 max 277030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277030 Ave neighs/atom = 138.51500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447072791278, Press = 4.06947552281209 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7864.1921 -7864.1921 -7946.6394 -7946.6394 319.07965 319.07965 23402.786 23402.786 -581.25307 -581.25307 35000 -7863.5382 -7863.5382 -7946.1645 -7946.1645 319.77224 319.77224 23361.747 23361.747 2391.6828 2391.6828 Loop time of 12.6466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.832 ns/day, 3.513 hours/ns, 79.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.418 | 12.418 | 12.418 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04398 | 0.04398 | 0.04398 | 0.0 | 0.35 Output | 5.8226e-05 | 5.8226e-05 | 5.8226e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 1.27 Other | | 0.02389 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277164.0 ave 277164 max 277164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277164 Ave neighs/atom = 138.58200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436915848777, Press = 1.97573795531811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7863.5382 -7863.5382 -7946.1645 -7946.1645 319.77224 319.77224 23361.747 23361.747 2391.6828 2391.6828 36000 -7864.7657 -7864.7657 -7945.2436 -7945.2436 311.45779 311.45779 23375.596 23375.596 1207.728 1207.728 Loop time of 12.6892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.807 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.457 | 12.457 | 12.457 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044166 | 0.044166 | 0.044166 | 0.0 | 0.35 Output | 8.6757e-05 | 8.6757e-05 | 8.6757e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 1.28 Other | | 0.0257 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277678.0 ave 277678 max 277678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277678 Ave neighs/atom = 138.83900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.527469748045, Press = -0.526772613271872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7864.7657 -7864.7657 -7945.2436 -7945.2436 311.45779 311.45779 23375.596 23375.596 1207.728 1207.728 37000 -7862.7857 -7862.7857 -7945.626 -7945.626 320.60057 320.60057 23440.145 23440.145 -3253.9968 -3253.9968 Loop time of 12.2604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.047 ns/day, 3.406 hours/ns, 81.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042203 | 0.042203 | 0.042203 | 0.0 | 0.34 Output | 9.0327e-05 | 9.0327e-05 | 9.0327e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 1.22 Other | | 0.02273 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277940.0 ave 277940 max 277940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277940 Ave neighs/atom = 138.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.54421715592, Press = 1.0267346736855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7862.7857 -7862.7857 -7945.626 -7945.626 320.60057 320.60057 23440.145 23440.145 -3253.9968 -3253.9968 38000 -7863.8708 -7863.8708 -7945.5813 -7945.5813 316.22788 316.22788 23406.014 23406.014 -607.75121 -607.75121 Loop time of 12.23 on 1 procs for 1000 steps with 2000 atoms Performance: 7.065 ns/day, 3.397 hours/ns, 81.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042169 | 0.042169 | 0.042169 | 0.0 | 0.34 Output | 8.603e-05 | 8.603e-05 | 8.603e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 1.23 Other | | 0.02322 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276946.0 ave 276946 max 276946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276946 Ave neighs/atom = 138.47300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.641278784747, Press = 3.97843269994142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7863.8708 -7863.8708 -7945.5813 -7945.5813 316.22788 316.22788 23406.014 23406.014 -607.75121 -607.75121 39000 -7864.7487 -7864.7487 -7945.9914 -7945.9914 314.41752 314.41752 23352.544 23352.544 2873.625 2873.625 Loop time of 12.1828 on 1 procs for 1000 steps with 2000 atoms Performance: 7.092 ns/day, 3.384 hours/ns, 82.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.971 | 11.971 | 11.971 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041638 | 0.041638 | 0.041638 | 0.0 | 0.34 Output | 8.8272e-05 | 8.8272e-05 | 8.8272e-05 | 0.0 | 0.00 Modify | 0.14745 | 0.14745 | 0.14745 | 0.0 | 1.21 Other | | 0.02224 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277422.0 ave 277422 max 277422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277422 Ave neighs/atom = 138.71100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.658818102193, Press = 1.8631221339489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7864.7487 -7864.7487 -7945.9914 -7945.9914 314.41752 314.41752 23352.544 23352.544 2873.625 2873.625 40000 -7867.2896 -7867.2896 -7947.0384 -7947.0384 308.63584 308.63584 23409.266 23409.266 -1095.4817 -1095.4817 Loop time of 12.1954 on 1 procs for 1000 steps with 2000 atoms Performance: 7.085 ns/day, 3.388 hours/ns, 81.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.983 | 11.983 | 11.983 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041824 | 0.041824 | 0.041824 | 0.0 | 0.34 Output | 0.00010414 | 0.00010414 | 0.00010414 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 1.22 Other | | 0.02248 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277938.0 ave 277938 max 277938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277938 Ave neighs/atom = 138.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.699002182783, Press = -1.28127330680458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7867.2896 -7867.2896 -7947.0384 -7947.0384 308.63584 308.63584 23409.266 23409.266 -1095.4817 -1095.4817 41000 -7860.9206 -7860.9206 -7945.9195 -7945.9195 328.95427 328.95427 23419.189 23419.189 -1523.597 -1523.597 Loop time of 12.318 on 1 procs for 1000 steps with 2000 atoms Performance: 7.014 ns/day, 3.422 hours/ns, 81.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.101 | 12.101 | 12.101 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042041 | 0.042041 | 0.042041 | 0.0 | 0.34 Output | 8.6318e-05 | 8.6318e-05 | 8.6318e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 1.23 Other | | 0.02311 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277166.0 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.708006452048, Press = 2.15398087637496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7860.9206 -7860.9206 -7945.9195 -7945.9195 328.95427 328.95427 23419.189 23419.189 -1523.597 -1523.597 42000 -7865.1968 -7865.1968 -7945.9475 -7945.9475 312.51338 312.51338 23375.79 23375.79 1308.9616 1308.9616 Loop time of 12.0833 on 1 procs for 1000 steps with 2000 atoms Performance: 7.150 ns/day, 3.356 hours/ns, 82.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.873 | 11.873 | 11.873 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04154 | 0.04154 | 0.04154 | 0.0 | 0.34 Output | 5.9787e-05 | 5.9787e-05 | 5.9787e-05 | 0.0 | 0.00 Modify | 0.14647 | 0.14647 | 0.14647 | 0.0 | 1.21 Other | | 0.0226 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277274.0 ave 277274 max 277274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277274 Ave neighs/atom = 138.63700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.715109292923, Press = 2.79984687157588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7865.1968 -7865.1968 -7945.9475 -7945.9475 312.51338 312.51338 23375.79 23375.79 1308.9616 1308.9616 43000 -7864.6954 -7864.6954 -7946.955 -7946.955 318.35326 318.35326 23382.4 23382.4 1085.5262 1085.5262 Loop time of 12.1023 on 1 procs for 1000 steps with 2000 atoms Performance: 7.139 ns/day, 3.362 hours/ns, 82.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.891 | 11.891 | 11.891 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041355 | 0.041355 | 0.041355 | 0.0 | 0.34 Output | 8.3261e-05 | 8.3261e-05 | 8.3261e-05 | 0.0 | 0.00 Modify | 0.14712 | 0.14712 | 0.14712 | 0.0 | 1.22 Other | | 0.02256 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277426.0 ave 277426 max 277426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277426 Ave neighs/atom = 138.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.712467645558, Press = 0.699205592716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7864.6954 -7864.6954 -7946.955 -7946.955 318.35326 318.35326 23382.4 23382.4 1085.5262 1085.5262 44000 -7867.1406 -7867.1406 -7945.6798 -7945.6798 303.95488 303.95488 23404.111 23404.111 -635.93385 -635.93385 Loop time of 11.9654 on 1 procs for 1000 steps with 2000 atoms Performance: 7.221 ns/day, 3.324 hours/ns, 83.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.76 | 11.76 | 11.76 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040689 | 0.040689 | 0.040689 | 0.0 | 0.34 Output | 8.7765e-05 | 8.7765e-05 | 8.7765e-05 | 0.0 | 0.00 Modify | 0.14314 | 0.14314 | 0.14314 | 0.0 | 1.20 Other | | 0.02195 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277282.0 ave 277282 max 277282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277282 Ave neighs/atom = 138.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.672996206263, Press = 0.288850821753004 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7867.1406 -7867.1406 -7945.6798 -7945.6798 303.95488 303.95488 23404.111 23404.111 -635.93385 -635.93385 45000 -7863.001 -7863.001 -7946.6062 -7946.6062 323.56098 323.56098 23387.788 23387.788 482.6052 482.6052 Loop time of 11.9015 on 1 procs for 1000 steps with 2000 atoms Performance: 7.260 ns/day, 3.306 hours/ns, 84.023 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.696 | 11.696 | 11.696 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040633 | 0.040633 | 0.040633 | 0.0 | 0.34 Output | 0.00018057 | 0.00018057 | 0.00018057 | 0.0 | 0.00 Modify | 0.14309 | 0.14309 | 0.14309 | 0.0 | 1.20 Other | | 0.02201 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277406.0 ave 277406 max 277406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277406 Ave neighs/atom = 138.70300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.649277292263, Press = 1.80931006486369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7863.001 -7863.001 -7946.6062 -7946.6062 323.56098 323.56098 23387.788 23387.788 482.6052 482.6052 46000 -7864.5495 -7864.5495 -7944.2277 -7944.2277 308.36296 308.36296 23399.538 23399.538 -271.92713 -271.92713 Loop time of 11.5894 on 1 procs for 1000 steps with 2000 atoms Performance: 7.455 ns/day, 3.219 hours/ns, 86.286 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.381 | 11.381 | 11.381 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040816 | 0.040816 | 0.040816 | 0.0 | 0.35 Output | 8.2837e-05 | 8.2837e-05 | 8.2837e-05 | 0.0 | 0.00 Modify | 0.14502 | 0.14502 | 0.14502 | 0.0 | 1.25 Other | | 0.0224 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277522.0 ave 277522 max 277522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277522 Ave neighs/atom = 138.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.639750567135, Press = 1.63313824770105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7864.5495 -7864.5495 -7944.2277 -7944.2277 308.36296 308.36296 23399.538 23399.538 -271.92713 -271.92713 47000 -7865.33 -7865.33 -7945.3826 -7945.3826 309.81187 309.81187 23409.77 23409.77 -1062.2195 -1062.2195 Loop time of 11.5637 on 1 procs for 1000 steps with 2000 atoms Performance: 7.472 ns/day, 3.212 hours/ns, 86.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.355 | 11.355 | 11.355 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040822 | 0.040822 | 0.040822 | 0.0 | 0.35 Output | 9.9666e-05 | 9.9666e-05 | 9.9666e-05 | 0.0 | 0.00 Modify | 0.14469 | 0.14469 | 0.14469 | 0.0 | 1.25 Other | | 0.02261 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277282.0 ave 277282 max 277282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277282 Ave neighs/atom = 138.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.611385086536, Press = 0.870718852659875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7865.33 -7865.33 -7945.3826 -7945.3826 309.81187 309.81187 23409.77 23409.77 -1062.2195 -1062.2195 48000 -7864.9698 -7864.9698 -7945.9224 -7945.9224 313.29489 313.29489 23406.081 23406.081 -1075.7826 -1075.7826 Loop time of 11.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.512 ns/day, 3.195 hours/ns, 86.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.296 | 11.296 | 11.296 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 0.35 Output | 9.5186e-05 | 9.5186e-05 | 9.5186e-05 | 0.0 | 0.00 Modify | 0.14206 | 0.14206 | 0.14206 | 0.0 | 1.24 Other | | 0.02206 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302.0 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.65100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.620466169694, Press = 2.4450477051435 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7864.9698 -7864.9698 -7945.9224 -7945.9224 313.29489 313.29489 23406.081 23406.081 -1075.7826 -1075.7826 49000 -7859.8012 -7859.8012 -7941.5724 -7941.5724 316.46296 316.46296 23335.38 23335.38 4660.672 4660.672 Loop time of 11.5603 on 1 procs for 1000 steps with 2000 atoms Performance: 7.474 ns/day, 3.211 hours/ns, 86.503 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.353 | 11.353 | 11.353 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04096 | 0.04096 | 0.04096 | 0.0 | 0.35 Output | 8.2382e-05 | 8.2382e-05 | 8.2382e-05 | 0.0 | 0.00 Modify | 0.14409 | 0.14409 | 0.14409 | 0.0 | 1.25 Other | | 0.02259 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277306.0 ave 277306 max 277306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277306 Ave neighs/atom = 138.65300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.641669038318, Press = 2.24860841362106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7859.8012 -7859.8012 -7941.5724 -7941.5724 316.46296 316.46296 23335.38 23335.38 4660.672 4660.672 50000 -7865.4808 -7865.4808 -7946.2992 -7946.2992 312.77532 312.77532 23394.195 23394.195 -263.83143 -263.83143 Loop time of 11.7322 on 1 procs for 1000 steps with 2000 atoms Performance: 7.364 ns/day, 3.259 hours/ns, 85.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.518 | 11.518 | 11.518 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042138 | 0.042138 | 0.042138 | 0.0 | 0.36 Output | 5.4983e-05 | 5.4983e-05 | 5.4983e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 1.27 Other | | 0.0236 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278228.0 ave 278228 max 278228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278228 Ave neighs/atom = 139.11400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.678917961622, Press = -0.339930136440479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7865.4808 -7865.4808 -7946.2992 -7946.2992 312.77532 312.77532 23394.195 23394.195 -263.83143 -263.83143 51000 -7863.9295 -7863.9295 -7946.1643 -7946.1643 318.25732 318.25732 23406.528 23406.528 -605.24344 -605.24344 Loop time of 11.5721 on 1 procs for 1000 steps with 2000 atoms Performance: 7.466 ns/day, 3.214 hours/ns, 86.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.365 | 11.365 | 11.365 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040682 | 0.040682 | 0.040682 | 0.0 | 0.35 Output | 8.6317e-05 | 8.6317e-05 | 8.6317e-05 | 0.0 | 0.00 Modify | 0.14408 | 0.14408 | 0.14408 | 0.0 | 1.25 Other | | 0.02235 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277394.0 ave 277394 max 277394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277394 Ave neighs/atom = 138.69700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.674518560139, Press = 0.866345663163888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7863.9295 -7863.9295 -7946.1643 -7946.1643 318.25732 318.25732 23406.528 23406.528 -605.24344 -605.24344 52000 -7865.1517 -7865.1517 -7945.5015 -7945.5015 310.96234 310.96234 23393.741 23393.741 -34.485175 -34.485175 Loop time of 11.529 on 1 procs for 1000 steps with 2000 atoms Performance: 7.494 ns/day, 3.202 hours/ns, 86.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.323 | 11.323 | 11.323 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040415 | 0.040415 | 0.040415 | 0.0 | 0.35 Output | 5.7811e-05 | 5.7811e-05 | 5.7811e-05 | 0.0 | 0.00 Modify | 0.14319 | 0.14319 | 0.14319 | 0.0 | 1.24 Other | | 0.0225 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277316.0 ave 277316 max 277316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277316 Ave neighs/atom = 138.65800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.655143501172, Press = 1.95395243554218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7865.1517 -7865.1517 -7945.5015 -7945.5015 310.96234 310.96234 23393.741 23393.741 -34.485175 -34.485175 53000 -7863.3821 -7863.3821 -7944.9635 -7944.9635 315.72832 315.72832 23376.643 23376.643 1437.9731 1437.9731 Loop time of 11.5008 on 1 procs for 1000 steps with 2000 atoms Performance: 7.513 ns/day, 3.195 hours/ns, 86.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.295 | 11.295 | 11.295 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 0.35 Output | 8.7547e-05 | 8.7547e-05 | 8.7547e-05 | 0.0 | 0.00 Modify | 0.14256 | 0.14256 | 0.14256 | 0.0 | 1.24 Other | | 0.02227 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277460.0 ave 277460 max 277460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277460 Ave neighs/atom = 138.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.656522185672, Press = 0.948690268571658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7863.3821 -7863.3821 -7944.9635 -7944.9635 315.72832 315.72832 23376.643 23376.643 1437.9731 1437.9731 54000 -7862.8861 -7862.8861 -7943.9329 -7943.9329 313.65952 313.65952 23394.589 23394.589 300.45904 300.45904 Loop time of 11.6422 on 1 procs for 1000 steps with 2000 atoms Performance: 7.421 ns/day, 3.234 hours/ns, 85.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041346 | 0.041346 | 0.041346 | 0.0 | 0.36 Output | 8.4111e-05 | 8.4111e-05 | 8.4111e-05 | 0.0 | 0.00 Modify | 0.14684 | 0.14684 | 0.14684 | 0.0 | 1.26 Other | | 0.02307 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277546.0 ave 277546 max 277546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277546 Ave neighs/atom = 138.77300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.723209972446, Press = -0.803406381546628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7862.8861 -7862.8861 -7943.9329 -7943.9329 313.65952 313.65952 23394.589 23394.589 300.45904 300.45904 55000 -7863.6058 -7863.6058 -7945.466 -7945.466 316.80717 316.80717 23438.47 23438.47 -3095.2155 -3095.2155 Loop time of 11.5768 on 1 procs for 1000 steps with 2000 atoms Performance: 7.463 ns/day, 3.216 hours/ns, 86.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.369 | 11.369 | 11.369 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040917 | 0.040917 | 0.040917 | 0.0 | 0.35 Output | 8.3789e-05 | 8.3789e-05 | 8.3789e-05 | 0.0 | 0.00 Modify | 0.14459 | 0.14459 | 0.14459 | 0.0 | 1.25 Other | | 0.02253 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277648.0 ave 277648 max 277648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277648 Ave neighs/atom = 138.82400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.687614273732, Press = 1.10700459805318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7863.6058 -7863.6058 -7945.466 -7945.466 316.80717 316.80717 23438.47 23438.47 -3095.2155 -3095.2155 56000 -7867.0491 -7867.0491 -7948.3131 -7948.3131 314.49999 314.49999 23377.61 23377.61 1075.5385 1075.5385 Loop time of 11.5161 on 1 procs for 1000 steps with 2000 atoms Performance: 7.503 ns/day, 3.199 hours/ns, 86.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.31 | 11.31 | 11.31 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040573 | 0.040573 | 0.040573 | 0.0 | 0.35 Output | 8.6077e-05 | 8.6077e-05 | 8.6077e-05 | 0.0 | 0.00 Modify | 0.14315 | 0.14315 | 0.14315 | 0.0 | 1.24 Other | | 0.02248 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276838.0 ave 276838 max 276838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276838 Ave neighs/atom = 138.41900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.639599152827, Press = 1.94345421200483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7867.0491 -7867.0491 -7948.3131 -7948.3131 314.49999 314.49999 23377.61 23377.61 1075.5385 1075.5385 57000 -7864.7399 -7864.7399 -7942.8616 -7942.8616 302.33919 302.33919 23388.757 23388.757 352.68261 352.68261 Loop time of 11.7119 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.253 hours/ns, 85.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041652 | 0.041652 | 0.041652 | 0.0 | 0.36 Output | 8.4267e-05 | 8.4267e-05 | 8.4267e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 1.27 Other | | 0.02351 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277296.0 ave 277296 max 277296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277296 Ave neighs/atom = 138.64800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.575016839484, Press = 0.234867716447031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7864.7399 -7864.7399 -7942.8616 -7942.8616 302.33919 302.33919 23388.757 23388.757 352.68261 352.68261 58000 -7868.0101 -7868.0101 -7947.231 -7947.231 306.59314 306.59314 23409.131 23409.131 -1118.7612 -1118.7612 Loop time of 11.7051 on 1 procs for 1000 steps with 2000 atoms Performance: 7.381 ns/day, 3.251 hours/ns, 85.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041607 | 0.041607 | 0.041607 | 0.0 | 0.36 Output | 6.5378e-05 | 6.5378e-05 | 6.5378e-05 | 0.0 | 0.00 Modify | 0.14683 | 0.14683 | 0.14683 | 0.0 | 1.25 Other | | 0.02331 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277604.0 ave 277604 max 277604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277604 Ave neighs/atom = 138.80200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.555961399112, Press = 0.860679558844028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7868.0101 -7868.0101 -7947.231 -7947.231 306.59314 306.59314 23409.131 23409.131 -1118.7612 -1118.7612 59000 -7863.8724 -7863.8724 -7945.0037 -7945.0037 313.98654 313.98654 23388.432 23388.432 453.64511 453.64511 Loop time of 11.6301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.429 ns/day, 3.231 hours/ns, 85.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.419 | 11.419 | 11.419 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041221 | 0.041221 | 0.041221 | 0.0 | 0.35 Output | 8.2117e-05 | 8.2117e-05 | 8.2117e-05 | 0.0 | 0.00 Modify | 0.14662 | 0.14662 | 0.14662 | 0.0 | 1.26 Other | | 0.02319 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277210.0 ave 277210 max 277210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277210 Ave neighs/atom = 138.60500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504583006002, Press = 1.61018501517401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7863.8724 -7863.8724 -7945.0037 -7945.0037 313.98654 313.98654 23388.432 23388.432 453.64511 453.64511 60000 -7865.4682 -7865.4682 -7946.0175 -7946.0175 311.7342 311.7342 23356.68 23356.68 2495.4905 2495.4905 Loop time of 11.5428 on 1 procs for 1000 steps with 2000 atoms Performance: 7.485 ns/day, 3.206 hours/ns, 86.634 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.336 | 11.336 | 11.336 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040441 | 0.040441 | 0.040441 | 0.0 | 0.35 Output | 0.0001003 | 0.0001003 | 0.0001003 | 0.0 | 0.00 Modify | 0.1439 | 0.1439 | 0.1439 | 0.0 | 1.25 Other | | 0.02236 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277532.0 ave 277532 max 277532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277532 Ave neighs/atom = 138.76600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468627694717, Press = 0.351683838327094 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7865.4682 -7865.4682 -7946.0175 -7946.0175 311.7342 311.7342 23356.68 23356.68 2495.4905 2495.4905 61000 -7861.8217 -7861.8217 -7943.2822 -7943.2822 315.26033 315.26033 23441.992 23441.992 -3047.5274 -3047.5274 Loop time of 11.5614 on 1 procs for 1000 steps with 2000 atoms Performance: 7.473 ns/day, 3.212 hours/ns, 86.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.356 | 11.356 | 11.356 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040625 | 0.040625 | 0.040625 | 0.0 | 0.35 Output | 0.00021949 | 0.00021949 | 0.00021949 | 0.0 | 0.00 Modify | 0.14303 | 0.14303 | 0.14303 | 0.0 | 1.24 Other | | 0.02185 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277874.0 ave 277874 max 277874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277874 Ave neighs/atom = 138.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450777380254, Press = -0.478241049403628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7861.8217 -7861.8217 -7943.2822 -7943.2822 315.26033 315.26033 23441.992 23441.992 -3047.5274 -3047.5274 62000 -7865.4802 -7865.4802 -7946.9043 -7946.9043 315.11972 315.11972 23423.831 23423.831 -2199.6041 -2199.6041 Loop time of 11.6417 on 1 procs for 1000 steps with 2000 atoms Performance: 7.422 ns/day, 3.234 hours/ns, 85.898 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.43 | 11.43 | 11.43 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041128 | 0.041128 | 0.041128 | 0.0 | 0.35 Output | 9.2067e-05 | 9.2067e-05 | 9.2067e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 1.27 Other | | 0.02312 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404.00 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277284.0 ave 277284 max 277284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277284 Ave neighs/atom = 138.64200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.456395572932, Press = 1.76093848548637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7865.4802 -7865.4802 -7946.9043 -7946.9043 315.11972 315.11972 23423.831 23423.831 -2199.6041 -2199.6041 63000 -7868.1697 -7868.1697 -7948.8039 -7948.8039 312.06264 312.06264 23368.549 23368.549 1908.1955 1908.1955 Loop time of 11.6176 on 1 procs for 1000 steps with 2000 atoms Performance: 7.437 ns/day, 3.227 hours/ns, 86.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.409 | 11.409 | 11.409 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 0.35 Output | 8.3601e-05 | 8.3601e-05 | 8.3601e-05 | 0.0 | 0.00 Modify | 0.14491 | 0.14491 | 0.14491 | 0.0 | 1.25 Other | | 0.02232 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277058.0 ave 277058 max 277058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277058 Ave neighs/atom = 138.52900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382264743167, Press = 1.76633060660368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7868.1697 -7868.1697 -7948.8039 -7948.8039 312.06264 312.06264 23368.549 23368.549 1908.1955 1908.1955 64000 -7865.3228 -7865.3228 -7943.6154 -7943.6154 303.00066 303.00066 23373.576 23373.576 1525.5787 1525.5787 Loop time of 11.5111 on 1 procs for 1000 steps with 2000 atoms Performance: 7.506 ns/day, 3.198 hours/ns, 86.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.306 | 11.306 | 11.306 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04033 | 0.04033 | 0.04033 | 0.0 | 0.35 Output | 8.3673e-05 | 8.3673e-05 | 8.3673e-05 | 0.0 | 0.00 Modify | 0.14284 | 0.14284 | 0.14284 | 0.0 | 1.24 Other | | 0.02223 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277396.0 ave 277396 max 277396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277396 Ave neighs/atom = 138.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369740036064, Press = 0.584358194166252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7865.3228 -7865.3228 -7943.6154 -7943.6154 303.00066 303.00066 23373.576 23373.576 1525.5787 1525.5787 65000 -7864.6193 -7864.6193 -7945.628 -7945.628 313.51193 313.51193 23410.18 23410.18 -827.96526 -827.96526 Loop time of 11.5535 on 1 procs for 1000 steps with 2000 atoms Performance: 7.478 ns/day, 3.209 hours/ns, 86.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04071 | 0.04071 | 0.04071 | 0.0 | 0.35 Output | 5.5289e-05 | 5.5289e-05 | 5.5289e-05 | 0.0 | 0.00 Modify | 0.14488 | 0.14488 | 0.14488 | 0.0 | 1.25 Other | | 0.02272 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277890.0 ave 277890 max 277890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277890 Ave neighs/atom = 138.94500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34830552805, Press = 0.556267344802126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7864.6193 -7864.6193 -7945.628 -7945.628 313.51193 313.51193 23410.18 23410.18 -827.96526 -827.96526 66000 -7862.9201 -7862.9201 -7945.116 -7945.116 318.10661 318.10661 23406.707 23406.707 -705.07869 -705.07869 Loop time of 11.6234 on 1 procs for 1000 steps with 2000 atoms Performance: 7.433 ns/day, 3.229 hours/ns, 86.033 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041219 | 0.041219 | 0.041219 | 0.0 | 0.35 Output | 5.752e-05 | 5.752e-05 | 5.752e-05 | 0.0 | 0.00 Modify | 0.14614 | 0.14614 | 0.14614 | 0.0 | 1.26 Other | | 0.02291 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277196.0 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.59800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377229018176, Press = 2.00341109721093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7862.9201 -7862.9201 -7945.116 -7945.116 318.10661 318.10661 23406.707 23406.707 -705.07869 -705.07869 67000 -7865.3636 -7865.3636 -7944.7929 -7944.7929 307.39941 307.39941 23340.578 23340.578 3902.0035 3902.0035 Loop time of 11.5172 on 1 procs for 1000 steps with 2000 atoms Performance: 7.502 ns/day, 3.199 hours/ns, 86.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.313 | 11.313 | 11.313 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040446 | 0.040446 | 0.040446 | 0.0 | 0.35 Output | 0.00021649 | 0.00021649 | 0.00021649 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 1.23 Other | | 0.02189 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277250.0 ave 277250 max 277250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277250 Ave neighs/atom = 138.62500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397759113628, Press = 1.0576867062998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7865.3636 -7865.3636 -7944.7929 -7944.7929 307.39941 307.39941 23340.578 23340.578 3902.0035 3902.0035 68000 -7863.8812 -7863.8812 -7943.9374 -7943.9374 309.82598 309.82598 23386.814 23386.814 553.71817 553.71817 Loop time of 11.6229 on 1 procs for 1000 steps with 2000 atoms Performance: 7.434 ns/day, 3.229 hours/ns, 86.037 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041045 | 0.041045 | 0.041045 | 0.0 | 0.35 Output | 5.4728e-05 | 5.4728e-05 | 5.4728e-05 | 0.0 | 0.00 Modify | 0.14498 | 0.14498 | 0.14498 | 0.0 | 1.25 Other | | 0.02283 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277906.0 ave 277906 max 277906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277906 Ave neighs/atom = 138.95300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424336581336, Press = -0.484221516908002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7863.8812 -7863.8812 -7943.9374 -7943.9374 309.82598 309.82598 23386.814 23386.814 553.71817 553.71817 69000 -7864.5624 -7864.5624 -7944.8748 -7944.8748 310.81766 310.81766 23414.908 23414.908 -997.94892 -997.94892 Loop time of 11.7153 on 1 procs for 1000 steps with 2000 atoms Performance: 7.375 ns/day, 3.254 hours/ns, 85.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041401 | 0.041401 | 0.041401 | 0.0 | 0.35 Output | 8.4758e-05 | 8.4758e-05 | 8.4758e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 1.27 Other | | 0.02335 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420.00 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277726.0 ave 277726 max 277726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277726 Ave neighs/atom = 138.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424858763677, Press = 0.763246532978384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7864.5624 -7864.5624 -7944.8748 -7944.8748 310.81766 310.81766 23414.908 23414.908 -997.94892 -997.94892 70000 -7868.0748 -7868.0748 -7948.6887 -7948.6887 311.98418 311.98418 23388.958 23388.958 152.98523 152.98523 Loop time of 11.8661 on 1 procs for 1000 steps with 2000 atoms Performance: 7.281 ns/day, 3.296 hours/ns, 84.274 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042273 | 0.042273 | 0.042273 | 0.0 | 0.36 Output | 8.4345e-05 | 8.4345e-05 | 8.4345e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 1.28 Other | | 0.02353 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277240.0 ave 277240 max 277240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277240 Ave neighs/atom = 138.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396621502191, Press = 1.57820411481938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7868.0748 -7868.0748 -7948.6887 -7948.6887 311.98418 311.98418 23388.958 23388.958 152.98523 152.98523 71000 -7863.6702 -7863.6702 -7945.2931 -7945.2931 315.88942 315.88942 23355.33 23355.33 2783.9376 2783.9376 Loop time of 11.5533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.478 ns/day, 3.209 hours/ns, 86.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.346 | 11.346 | 11.346 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040779 | 0.040779 | 0.040779 | 0.0 | 0.35 Output | 0.00010264 | 0.00010264 | 0.00010264 | 0.0 | 0.00 Modify | 0.14373 | 0.14373 | 0.14373 | 0.0 | 1.24 Other | | 0.02284 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277228.0 ave 277228 max 277228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277228 Ave neighs/atom = 138.61400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362665985766, Press = 0.456035862104066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7863.6702 -7863.6702 -7945.2931 -7945.2931 315.88942 315.88942 23355.33 23355.33 2783.9376 2783.9376 72000 -7868.1544 -7868.1544 -7945.1548 -7945.1548 297.9998 297.9998 23423.691 23423.691 -2009.0874 -2009.0874 Loop time of 11.568 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.36 | 11.36 | 11.36 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040623 | 0.040623 | 0.040623 | 0.0 | 0.35 Output | 0.00019111 | 0.00019111 | 0.00019111 | 0.0 | 0.00 Modify | 0.14399 | 0.14399 | 0.14399 | 0.0 | 1.24 Other | | 0.02297 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277968.0 ave 277968 max 277968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277968 Ave neighs/atom = 138.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.32255252494, Press = -1.12575150861645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7868.1544 -7868.1544 -7945.1548 -7945.1548 297.9998 297.9998 23423.691 23423.691 -2009.0874 -2009.0874 73000 -7862.3559 -7862.3559 -7943.865 -7943.865 315.4487 315.4487 23414.901 23414.901 -1448.2873 -1448.2873 Loop time of 11.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 7.400 ns/day, 3.243 hours/ns, 85.644 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.464 | 11.464 | 11.464 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041536 | 0.041536 | 0.041536 | 0.0 | 0.36 Output | 0.00010931 | 0.00010931 | 0.00010931 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 1.26 Other | | 0.02326 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277114.0 ave 277114 max 277114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277114 Ave neighs/atom = 138.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.306555525428, Press = 1.28567408675874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7862.3559 -7862.3559 -7943.865 -7943.865 315.4487 315.4487 23414.901 23414.901 -1448.2873 -1448.2873 74000 -7866.6028 -7866.6028 -7947.6995 -7947.6995 313.85233 313.85233 23387.158 23387.158 191.30544 191.30544 Loop time of 11.6177 on 1 procs for 1000 steps with 2000 atoms Performance: 7.437 ns/day, 3.227 hours/ns, 86.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.408 | 11.408 | 11.408 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041106 | 0.041106 | 0.041106 | 0.0 | 0.35 Output | 6.5416e-05 | 6.5416e-05 | 6.5416e-05 | 0.0 | 0.00 Modify | 0.14576 | 0.14576 | 0.14576 | 0.0 | 1.25 Other | | 0.02257 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277420.0 ave 277420 max 277420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277420 Ave neighs/atom = 138.71000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309623172832, Press = 1.16635312222017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7866.6028 -7866.6028 -7947.6995 -7947.6995 313.85233 313.85233 23387.158 23387.158 191.30544 191.30544 75000 -7863.5141 -7863.5141 -7944.679 -7944.679 314.11659 314.11659 23383.555 23383.555 852.3965 852.3965 Loop time of 11.7797 on 1 procs for 1000 steps with 2000 atoms Performance: 7.335 ns/day, 3.272 hours/ns, 84.892 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.568 | 11.568 | 11.568 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041718 | 0.041718 | 0.041718 | 0.0 | 0.35 Output | 6.4953e-05 | 6.4953e-05 | 6.4953e-05 | 0.0 | 0.00 Modify | 0.1471 | 0.1471 | 0.1471 | 0.0 | 1.25 Other | | 0.02327 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277050.0 ave 277050 max 277050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277050 Ave neighs/atom = 138.52500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.284718171952, Press = 0.593935669458674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7863.5141 -7863.5141 -7944.679 -7944.679 314.11659 314.11659 23383.555 23383.555 852.3965 852.3965 76000 -7868.2161 -7868.2161 -7946.6102 -7946.6102 303.3935 303.3935 23405.349 23405.349 -1085.1374 -1085.1374 Loop time of 11.6527 on 1 procs for 1000 steps with 2000 atoms Performance: 7.415 ns/day, 3.237 hours/ns, 85.817 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041021 | 0.041021 | 0.041021 | 0.0 | 0.35 Output | 0.0001041 | 0.0001041 | 0.0001041 | 0.0 | 0.00 Modify | 0.14648 | 0.14648 | 0.14648 | 0.0 | 1.26 Other | | 0.02269 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277582.0 ave 277582 max 277582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277582 Ave neighs/atom = 138.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246663771309, Press = 0.442539700085067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7868.2161 -7868.2161 -7946.6102 -7946.6102 303.3935 303.3935 23405.349 23405.349 -1085.1374 -1085.1374 77000 -7864.647 -7864.647 -7944.5148 -7944.5148 309.0968 309.0968 23415.96 23415.96 -1426.8339 -1426.8339 Loop time of 11.7585 on 1 procs for 1000 steps with 2000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.543 | 11.543 | 11.543 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042159 | 0.042159 | 0.042159 | 0.0 | 0.36 Output | 8.5174e-05 | 8.5174e-05 | 8.5174e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 1.27 Other | | 0.02353 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277390.0 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.69500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.225645116934, Press = 1.23528231639236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7864.647 -7864.647 -7944.5148 -7944.5148 309.0968 309.0968 23415.96 23415.96 -1426.8339 -1426.8339 78000 -7866.8466 -7866.8466 -7947.5432 -7947.5432 312.3042 312.3042 23350.074 23350.074 2824.5392 2824.5392 Loop time of 11.5344 on 1 procs for 1000 steps with 2000 atoms Performance: 7.491 ns/day, 3.204 hours/ns, 86.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.35 Output | 0.00015357 | 0.00015357 | 0.00015357 | 0.0 | 0.00 Modify | 0.14368 | 0.14368 | 0.14368 | 0.0 | 1.25 Other | | 0.02234 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277324.0 ave 277324 max 277324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277324 Ave neighs/atom = 138.66200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177700596337, Press = 1.09721030372829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7866.8466 -7866.8466 -7947.5432 -7947.5432 312.3042 312.3042 23350.074 23350.074 2824.5392 2824.5392 79000 -7863.8417 -7863.8417 -7944.3964 -7944.3964 311.75503 311.75503 23394.565 23394.565 113.81854 113.81854 Loop time of 11.6634 on 1 procs for 1000 steps with 2000 atoms Performance: 7.408 ns/day, 3.240 hours/ns, 85.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.45 | 11.45 | 11.45 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041147 | 0.041147 | 0.041147 | 0.0 | 0.35 Output | 9.1565e-05 | 9.1565e-05 | 9.1565e-05 | 0.0 | 0.00 Modify | 0.14613 | 0.14613 | 0.14613 | 0.0 | 1.25 Other | | 0.02608 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277758.0 ave 277758 max 277758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277758 Ave neighs/atom = 138.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.167301515474, Press = -0.312686285935902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7863.8417 -7863.8417 -7944.3964 -7944.3964 311.75503 311.75503 23394.565 23394.565 113.81854 113.81854 80000 -7865.497 -7865.497 -7944.3118 -7944.3118 305.0215 305.0215 23427.493 23427.493 -2235.9649 -2235.9649 Loop time of 11.5163 on 1 procs for 1000 steps with 2000 atoms Performance: 7.502 ns/day, 3.199 hours/ns, 86.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.312 | 11.312 | 11.312 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04059 | 0.04059 | 0.04059 | 0.0 | 0.35 Output | 8.2982e-05 | 8.2982e-05 | 8.2982e-05 | 0.0 | 0.00 Modify | 0.14164 | 0.14164 | 0.14164 | 0.0 | 1.23 Other | | 0.02172 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596.0 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15271518465, Press = 0.884321913449315 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7865.497 -7865.497 -7944.3118 -7944.3118 305.0215 305.0215 23427.493 23427.493 -2235.9649 -2235.9649 81000 -7862.9599 -7862.9599 -7944.0232 -7944.0232 313.72321 313.72321 23375.747 23375.747 1328.3666 1328.3666 Loop time of 11.7198 on 1 procs for 1000 steps with 2000 atoms Performance: 7.372 ns/day, 3.256 hours/ns, 85.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041759 | 0.041759 | 0.041759 | 0.0 | 0.36 Output | 8.533e-05 | 8.533e-05 | 8.533e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 1.27 Other | | 0.02328 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277128.0 ave 277128 max 277128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277128 Ave neighs/atom = 138.56400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152677757798, Press = 1.32215938409068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7862.9599 -7862.9599 -7944.0232 -7944.0232 313.72321 313.72321 23375.747 23375.747 1328.3666 1328.3666 82000 -7863.6533 -7863.6533 -7945.4879 -7945.4879 316.70851 316.70851 23383.01 23383.01 366.64677 366.64677 Loop time of 11.6873 on 1 procs for 1000 steps with 2000 atoms Performance: 7.393 ns/day, 3.246 hours/ns, 85.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.476 | 11.476 | 11.476 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041086 | 0.041086 | 0.041086 | 0.0 | 0.35 Output | 0.000235 | 0.000235 | 0.000235 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 1.26 Other | | 0.02301 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277952.0 ave 277952 max 277952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277952 Ave neighs/atom = 138.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.160968119562, Press = 0.399460499637219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7863.6533 -7863.6533 -7945.4879 -7945.4879 316.70851 316.70851 23383.01 23383.01 366.64677 366.64677 83000 -7862.7173 -7862.7173 -7943.0245 -7943.0245 310.79742 310.79742 23407.476 23407.476 -900.65575 -900.65575 Loop time of 11.5537 on 1 procs for 1000 steps with 2000 atoms Performance: 7.478 ns/day, 3.209 hours/ns, 86.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.346 | 11.346 | 11.346 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040892 | 0.040892 | 0.040892 | 0.0 | 0.35 Output | 8.3692e-05 | 8.3692e-05 | 8.3692e-05 | 0.0 | 0.00 Modify | 0.14452 | 0.14452 | 0.14452 | 0.0 | 1.25 Other | | 0.02237 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277548.0 ave 277548 max 277548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277548 Ave neighs/atom = 138.77400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184807928614, Press = 0.773159423808453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7862.7173 -7862.7173 -7943.0245 -7943.0245 310.79742 310.79742 23407.476 23407.476 -900.65575 -900.65575 84000 -7866.0147 -7866.0147 -7946.232 -7946.232 310.44947 310.44947 23394.129 23394.129 -91.738258 -91.738258 Loop time of 11.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.513 ns/day, 3.194 hours/ns, 86.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040359 | 0.040359 | 0.040359 | 0.0 | 0.35 Output | 0.00019507 | 0.00019507 | 0.00019507 | 0.0 | 0.00 Modify | 0.14284 | 0.14284 | 0.14284 | 0.0 | 1.24 Other | | 0.02222 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277482.0 ave 277482 max 277482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277482 Ave neighs/atom = 138.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212495327541, Press = 0.987848128682764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7866.0147 -7866.0147 -7946.232 -7946.232 310.44947 310.44947 23394.129 23394.129 -91.738258 -91.738258 85000 -7862.4953 -7862.4953 -7944.987 -7944.987 319.25159 319.25159 23355.898 23355.898 2776.5647 2776.5647 Loop time of 11.7497 on 1 procs for 1000 steps with 2000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.109 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.536 | 11.536 | 11.536 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041492 | 0.041492 | 0.041492 | 0.0 | 0.35 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 1.27 Other | | 0.02265 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262.0 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.215493197725, Press = 0.405935686449942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7862.4953 -7862.4953 -7944.987 -7944.987 319.25159 319.25159 23355.898 23355.898 2776.5647 2776.5647 86000 -7865.8546 -7865.8546 -7945.9296 -7945.9296 309.8985 309.8985 23414.956 23414.956 -1658.2628 -1658.2628 Loop time of 11.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.276 | 11.276 | 11.276 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039846 | 0.039846 | 0.039846 | 0.0 | 0.35 Output | 0.00010864 | 0.00010864 | 0.00010864 | 0.0 | 0.00 Modify | 0.14084 | 0.14084 | 0.14084 | 0.0 | 1.23 Other | | 0.02109 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277962.0 ave 277962 max 277962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277962 Ave neighs/atom = 138.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.224796149039, Press = -0.318953166683244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7865.8546 -7865.8546 -7945.9296 -7945.9296 309.8985 309.8985 23414.956 23414.956 -1658.2628 -1658.2628 87000 -7862.1965 -7862.1965 -7944.5753 -7944.5753 318.81453 318.81453 23438.723 23438.723 -2554.874 -2554.874 Loop time of 11.4557 on 1 procs for 1000 steps with 2000 atoms Performance: 7.542 ns/day, 3.182 hours/ns, 87.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.255 | 11.255 | 11.255 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040114 | 0.040114 | 0.040114 | 0.0 | 0.35 Output | 9.0506e-05 | 9.0506e-05 | 9.0506e-05 | 0.0 | 0.00 Modify | 0.13992 | 0.13992 | 0.13992 | 0.0 | 1.22 Other | | 0.02088 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277324.0 ave 277324 max 277324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277324 Ave neighs/atom = 138.66200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218074759862, Press = 1.38584147813304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7862.1965 -7862.1965 -7944.5753 -7944.5753 318.81453 318.81453 23438.723 23438.723 -2554.874 -2554.874 88000 -7865.9755 -7865.9755 -7946.7162 -7946.7162 312.47495 312.47495 23375.259 23375.259 1386.1579 1386.1579 Loop time of 11.4405 on 1 procs for 1000 steps with 2000 atoms Performance: 7.552 ns/day, 3.178 hours/ns, 87.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.24 | 11.24 | 11.24 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039927 | 0.039927 | 0.039927 | 0.0 | 0.35 Output | 8.7705e-05 | 8.7705e-05 | 8.7705e-05 | 0.0 | 0.00 Modify | 0.13992 | 0.13992 | 0.13992 | 0.0 | 1.22 Other | | 0.02083 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277060.0 ave 277060 max 277060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277060 Ave neighs/atom = 138.53000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.20599932107, Press = 1.1196273862896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7865.9755 -7865.9755 -7946.7162 -7946.7162 312.47495 312.47495 23375.259 23375.259 1386.1579 1386.1579 89000 -7865.2405 -7865.2405 -7945.7378 -7945.7378 311.53257 311.53257 23388.744 23388.744 276.83964 276.83964 Loop time of 11.5614 on 1 procs for 1000 steps with 2000 atoms Performance: 7.473 ns/day, 3.212 hours/ns, 86.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.357 | 11.357 | 11.357 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040445 | 0.040445 | 0.040445 | 0.0 | 0.35 Output | 8.439e-05 | 8.439e-05 | 8.439e-05 | 0.0 | 0.00 Modify | 0.14259 | 0.14259 | 0.14259 | 0.0 | 1.23 Other | | 0.02125 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277548.0 ave 277548 max 277548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277548 Ave neighs/atom = 138.77400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.195601908448, Press = 0.62313805395975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7865.2405 -7865.2405 -7945.7378 -7945.7378 311.53257 311.53257 23388.744 23388.744 276.83964 276.83964 90000 -7865.2313 -7865.2313 -7946.5927 -7946.5927 314.87707 314.87707 23413.512 23413.512 -1521.1989 -1521.1989 Loop time of 11.83 on 1 procs for 1000 steps with 2000 atoms Performance: 7.303 ns/day, 3.286 hours/ns, 84.531 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.612 | 11.612 | 11.612 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042234 | 0.042234 | 0.042234 | 0.0 | 0.36 Output | 6.3875e-05 | 6.3875e-05 | 6.3875e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 1.28 Other | | 0.02367 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277448.0 ave 277448 max 277448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277448 Ave neighs/atom = 138.72400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15200645693, Press = 0.563433622769813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7865.2313 -7865.2313 -7946.5927 -7946.5927 314.87707 314.87707 23413.512 23413.512 -1521.1989 -1521.1989 91000 -7867.0992 -7867.0992 -7946.1273 -7946.1273 305.84679 305.84679 23394.239 23394.239 -252.78912 -252.78912 Loop time of 11.656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.413 ns/day, 3.238 hours/ns, 85.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04103 | 0.04103 | 0.04103 | 0.0 | 0.35 Output | 8.7962e-05 | 8.7962e-05 | 8.7962e-05 | 0.0 | 0.00 Modify | 0.14569 | 0.14569 | 0.14569 | 0.0 | 1.25 Other | | 0.02176 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277116.0 ave 277116 max 277116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277116 Ave neighs/atom = 138.55800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147828447049, Press = 1.34737954448153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7867.0992 -7867.0992 -7946.1273 -7946.1273 305.84679 305.84679 23394.239 23394.239 -252.78912 -252.78912 92000 -7864.3708 -7864.3708 -7945.4815 -7945.4815 313.90697 313.90697 23352.152 23352.152 2907.7288 2907.7288 Loop time of 11.5229 on 1 procs for 1000 steps with 2000 atoms Performance: 7.498 ns/day, 3.201 hours/ns, 86.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040247 | 0.040247 | 0.040247 | 0.0 | 0.35 Output | 6.2275e-05 | 6.2275e-05 | 6.2275e-05 | 0.0 | 0.00 Modify | 0.14171 | 0.14171 | 0.14171 | 0.0 | 1.23 Other | | 0.02106 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277486.0 ave 277486 max 277486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277486 Ave neighs/atom = 138.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.149609803337, Press = 0.456631647662146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7864.3708 -7864.3708 -7945.4815 -7945.4815 313.90697 313.90697 23352.152 23352.152 2907.7288 2907.7288 93000 -7865.0717 -7865.0717 -7946.3718 -7946.3718 314.63985 314.63985 23413.906 23413.906 -1392.8896 -1392.8896 Loop time of 11.4588 on 1 procs for 1000 steps with 2000 atoms Performance: 7.540 ns/day, 3.183 hours/ns, 87.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040098 | 0.040098 | 0.040098 | 0.0 | 0.35 Output | 6.4771e-05 | 6.4771e-05 | 6.4771e-05 | 0.0 | 0.00 Modify | 0.1401 | 0.1401 | 0.1401 | 0.0 | 1.22 Other | | 0.02083 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277750.0 ave 277750 max 277750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277750 Ave neighs/atom = 138.87500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.144446205365, Press = -0.27294737178994 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7865.0717 -7865.0717 -7946.3718 -7946.3718 314.63985 314.63985 23413.906 23413.906 -1392.8896 -1392.8896 94000 -7863.059 -7863.059 -7944.601 -7944.601 315.5757 315.5757 23428.747 23428.747 -2128.661 -2128.661 Loop time of 11.6935 on 1 procs for 1000 steps with 2000 atoms Performance: 7.389 ns/day, 3.248 hours/ns, 85.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.484 | 11.484 | 11.484 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040927 | 0.040927 | 0.040927 | 0.0 | 0.35 Output | 6.468e-05 | 6.468e-05 | 6.468e-05 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 1.25 Other | | 0.02161 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277210.0 ave 277210 max 277210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277210 Ave neighs/atom = 138.60500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150699349452, Press = 0.765818603018931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7863.059 -7863.059 -7944.601 -7944.601 315.5757 315.5757 23428.747 23428.747 -2128.661 -2128.661 95000 -7865.8147 -7865.8147 -7944.9268 -7944.9268 306.17185 306.17185 23383.988 23383.988 1072.5655 1072.5655 Loop time of 11.4648 on 1 procs for 1000 steps with 2000 atoms Performance: 7.536 ns/day, 3.185 hours/ns, 87.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.264 | 11.264 | 11.264 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039853 | 0.039853 | 0.039853 | 0.0 | 0.35 Output | 9.0919e-05 | 9.0919e-05 | 9.0919e-05 | 0.0 | 0.00 Modify | 0.14007 | 0.14007 | 0.14007 | 0.0 | 1.22 Other | | 0.02096 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277140.0 ave 277140 max 277140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277140 Ave neighs/atom = 138.57000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147582368559, Press = 0.90748652273738 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7865.8147 -7865.8147 -7944.9268 -7944.9268 306.17185 306.17185 23383.988 23383.988 1072.5655 1072.5655 96000 -7860.9985 -7860.9985 -7943.0338 -7943.0338 317.48496 317.48496 23386.595 23386.595 1105.1538 1105.1538 Loop time of 11.4564 on 1 procs for 1000 steps with 2000 atoms Performance: 7.542 ns/day, 3.182 hours/ns, 87.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.255 | 11.255 | 11.255 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04003 | 0.04003 | 0.04003 | 0.0 | 0.35 Output | 6.0196e-05 | 6.0196e-05 | 6.0196e-05 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 1.22 Other | | 0.02101 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277570.0 ave 277570 max 277570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277570 Ave neighs/atom = 138.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158291882768, Press = 0.388344132942744 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4. : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7874.8773 -7874.8773 -7952.6466 -7952.6466 300.97531 300.97531 23384.931 23384.931 -8.3974992 -8.3974992 97000 -7878.2329 -7878.2329 -7952.2395 -7952.2395 286.4133 286.4133 23382.452 23382.452 53.899807 53.899807 Loop time of 11.4707 on 1 procs for 1000 steps with 2000 atoms Performance: 7.532 ns/day, 3.186 hours/ns, 87.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.27 | 11.27 | 11.27 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039855 | 0.039855 | 0.039855 | 0.0 | 0.35 Output | 7.0859e-05 | 7.0859e-05 | 7.0859e-05 | 0.0 | 0.00 Modify | 0.13922 | 0.13922 | 0.13922 | 0.0 | 1.21 Other | | 0.02117 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276954.0 ave 276954 max 276954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276954 Ave neighs/atom = 138.47700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.613065197385, Press = -0.538853247704199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7878.2329 -7878.2329 -7952.2395 -7952.2395 286.4133 286.4133 23382.452 23382.452 53.899807 53.899807 98000 -7874.3602 -7874.3602 -7950.8646 -7950.8646 296.07988 296.07988 23386.821 23386.821 -68.043548 -68.043548 Loop time of 11.6656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.406 ns/day, 3.240 hours/ns, 85.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.459 | 11.459 | 11.459 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040657 | 0.040657 | 0.040657 | 0.0 | 0.35 Output | 6.4161e-05 | 6.4161e-05 | 6.4161e-05 | 0.0 | 0.00 Modify | 0.14386 | 0.14386 | 0.14386 | 0.0 | 1.23 Other | | 0.02179 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277242.0 ave 277242 max 277242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277242 Ave neighs/atom = 138.62100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.628198118997, Press = 0.0329284060084854 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7874.3602 -7874.3602 -7950.8646 -7950.8646 296.07988 296.07988 23386.821 23386.821 -68.043548 -68.043548 99000 -7872.1938 -7872.1938 -7952.0351 -7952.0351 308.9943 308.9943 23393.955 23393.955 -405.8876 -405.8876 Loop time of 11.6813 on 1 procs for 1000 steps with 2000 atoms Performance: 7.396 ns/day, 3.245 hours/ns, 85.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.474 | 11.474 | 11.474 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040782 | 0.040782 | 0.040782 | 0.0 | 0.35 Output | 5.9476e-05 | 5.9476e-05 | 5.9476e-05 | 0.0 | 0.00 Modify | 0.14434 | 0.14434 | 0.14434 | 0.0 | 1.24 Other | | 0.02185 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276932.0 ave 276932 max 276932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276932 Ave neighs/atom = 138.46600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.629620731971, Press = 0.17856487951951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7872.1938 -7872.1938 -7952.0351 -7952.0351 308.9943 308.9943 23393.955 23393.955 -405.8876 -405.8876 100000 -7877.2899 -7877.2899 -7952.9518 -7952.9518 292.81949 292.81949 23373.32 23373.32 599.56022 599.56022 Loop time of 11.7084 on 1 procs for 1000 steps with 2000 atoms Performance: 7.379 ns/day, 3.252 hours/ns, 85.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.5 | 11.5 | 11.5 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040767 | 0.040767 | 0.040767 | 0.0 | 0.35 Output | 9.5287e-05 | 9.5287e-05 | 9.5287e-05 | 0.0 | 0.00 Modify | 0.14536 | 0.14536 | 0.14536 | 0.0 | 1.24 Other | | 0.02181 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276908.0 ave 276908 max 276908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276908 Ave neighs/atom = 138.45400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.647466825973, Press = 0.148472164172046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7877.2899 -7877.2899 -7952.9518 -7952.9518 292.81949 292.81949 23373.32 23373.32 599.56022 599.56022 101000 -7873.8467 -7873.8467 -7950.5302 -7950.5302 296.77324 296.77324 23371.611 23371.611 628.0589 628.0589 Loop time of 11.5631 on 1 procs for 1000 steps with 2000 atoms Performance: 7.472 ns/day, 3.212 hours/ns, 86.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.357 | 11.357 | 11.357 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040363 | 0.040363 | 0.040363 | 0.0 | 0.35 Output | 6.2572e-05 | 6.2572e-05 | 6.2572e-05 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 1.23 Other | | 0.02273 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277198.0 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.661317706597, Press = -0.294844807417831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7873.8467 -7873.8467 -7950.5302 -7950.5302 296.77324 296.77324 23371.611 23371.611 628.0589 628.0589 102000 -7875.8411 -7875.8411 -7950.6757 -7950.6757 289.61739 289.61739 23379.212 23379.212 194.26942 194.26942 Loop time of 11.8102 on 1 procs for 1000 steps with 2000 atoms Performance: 7.316 ns/day, 3.281 hours/ns, 84.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.599 | 11.599 | 11.599 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041391 | 0.041391 | 0.041391 | 0.0 | 0.35 Output | 6.0319e-05 | 6.0319e-05 | 6.0319e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 1.25 Other | | 0.02241 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277226.0 ave 277226 max 277226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277226 Ave neighs/atom = 138.61300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.673525017938, Press = -1.09615912825832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7875.8411 -7875.8411 -7950.6757 -7950.6757 289.61739 289.61739 23379.212 23379.212 194.26942 194.26942 103000 -7875.94 -7875.94 -7951.5593 -7951.5593 292.65444 292.65444 23394.765 23394.765 -624.00641 -624.00641 Loop time of 11.7091 on 1 procs for 1000 steps with 2000 atoms Performance: 7.379 ns/day, 3.253 hours/ns, 85.403 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.5 | 11.5 | 11.5 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040908 | 0.040908 | 0.040908 | 0.0 | 0.35 Output | 6.1951e-05 | 6.1951e-05 | 6.1951e-05 | 0.0 | 0.00 Modify | 0.14559 | 0.14559 | 0.14559 | 0.0 | 1.24 Other | | 0.02215 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277478.0 ave 277478 max 277478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277478 Ave neighs/atom = 138.73900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.661142071951, Press = -0.524614403253788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7875.94 -7875.94 -7951.5593 -7951.5593 292.65444 292.65444 23394.765 23394.765 -624.00641 -624.00641 104000 -7873.3372 -7873.3372 -7949.4936 -7949.4936 294.73311 294.73311 23412.757 23412.757 -1763.9141 -1763.9141 Loop time of 11.5537 on 1 procs for 1000 steps with 2000 atoms Performance: 7.478 ns/day, 3.209 hours/ns, 86.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.35 | 11.35 | 11.35 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040354 | 0.040354 | 0.040354 | 0.0 | 0.35 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 1.23 Other | | 0.02142 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276936.0 ave 276936 max 276936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276936 Ave neighs/atom = 138.46800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.656289640634, Press = -0.342043016938951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7873.3372 -7873.3372 -7949.4936 -7949.4936 294.73311 294.73311 23412.757 23412.757 -1763.9141 -1763.9141 105000 -7881.8292 -7881.8292 -7954.7662 -7954.7662 282.27341 282.27341 23394.532 23394.532 -1042.7973 -1042.7973 Loop time of 11.6418 on 1 procs for 1000 steps with 2000 atoms Performance: 7.422 ns/day, 3.234 hours/ns, 85.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.435 | 11.435 | 11.435 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040703 | 0.040703 | 0.040703 | 0.0 | 0.35 Output | 8.2789e-05 | 8.2789e-05 | 8.2789e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 1.24 Other | | 0.02164 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276986.0 ave 276986 max 276986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276986 Ave neighs/atom = 138.49300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.645878079807, Press = -0.196322089706386 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7881.8292 -7881.8292 -7954.7662 -7954.7662 282.27341 282.27341 23394.532 23394.532 -1042.7973 -1042.7973 106000 -7875.517 -7875.517 -7951.4959 -7951.4959 294.04609 294.04609 23398.079 23398.079 -1276.291 -1276.291 Loop time of 11.5023 on 1 procs for 1000 steps with 2000 atoms Performance: 7.512 ns/day, 3.195 hours/ns, 86.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039997 | 0.039997 | 0.039997 | 0.0 | 0.35 Output | 7.3056e-05 | 7.3056e-05 | 7.3056e-05 | 0.0 | 0.00 Modify | 0.14001 | 0.14001 | 0.14001 | 0.0 | 1.22 Other | | 0.02131 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276696.0 ave 276696 max 276696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276696 Ave neighs/atom = 138.34800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.615654752983, Press = 0.0226465412347395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7875.517 -7875.517 -7951.4959 -7951.4959 294.04609 294.04609 23398.079 23398.079 -1276.291 -1276.291 107000 -7876.1904 -7876.1904 -7952.5677 -7952.5677 295.58829 295.58829 23403.991 23403.991 -1481.3116 -1481.3116 Loop time of 11.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 7.304 ns/day, 3.286 hours/ns, 84.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.618 | 11.618 | 11.618 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041589 | 0.041589 | 0.041589 | 0.0 | 0.35 Output | 6.3133e-05 | 6.3133e-05 | 6.3133e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 1.25 Other | | 0.02202 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276960.0 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.615080795553, Press = -0.0354847189367313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7876.1904 -7876.1904 -7952.5677 -7952.5677 295.58829 295.58829 23403.991 23403.991 -1481.3116 -1481.3116 108000 -7872.9481 -7872.9481 -7948.412 -7948.412 292.05319 292.05319 23413.271 23413.271 -1932.2036 -1932.2036 Loop time of 11.5978 on 1 procs for 1000 steps with 2000 atoms Performance: 7.450 ns/day, 3.222 hours/ns, 86.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.393 | 11.393 | 11.393 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040383 | 0.040383 | 0.040383 | 0.0 | 0.35 Output | 6.5246e-05 | 6.5246e-05 | 6.5246e-05 | 0.0 | 0.00 Modify | 0.14265 | 0.14265 | 0.14265 | 0.0 | 1.23 Other | | 0.02183 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276584.0 ave 276584 max 276584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276584 Ave neighs/atom = 138.29200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.620488811819, Press = 0.0766447580165843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7872.9481 -7872.9481 -7948.412 -7948.412 292.05319 292.05319 23413.271 23413.271 -1932.2036 -1932.2036 109000 -7877.3598 -7877.3598 -7954.4481 -7954.4481 298.33967 298.33967 23422.08 23422.08 -3051.8833 -3051.8833 Loop time of 11.6424 on 1 procs for 1000 steps with 2000 atoms Performance: 7.421 ns/day, 3.234 hours/ns, 85.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.436 | 11.436 | 11.436 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040476 | 0.040476 | 0.040476 | 0.0 | 0.35 Output | 6.0544e-05 | 6.0544e-05 | 6.0544e-05 | 0.0 | 0.00 Modify | 0.14412 | 0.14412 | 0.14412 | 0.0 | 1.24 Other | | 0.02166 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277100.0 ave 277100 max 277100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277100 Ave neighs/atom = 138.55000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.620572068242, Press = -0.0360144073783855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7877.3598 -7877.3598 -7954.4481 -7954.4481 298.33967 298.33967 23422.08 23422.08 -3051.8833 -3051.8833 110000 -7876.1215 -7876.1215 -7951.2045 -7951.2045 290.57883 290.57883 23427.525 23427.525 -2904.2448 -2904.2448 Loop time of 11.7147 on 1 procs for 1000 steps with 2000 atoms Performance: 7.375 ns/day, 3.254 hours/ns, 85.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040953 | 0.040953 | 0.040953 | 0.0 | 0.35 Output | 8.9076e-05 | 8.9076e-05 | 8.9076e-05 | 0.0 | 0.00 Modify | 0.1461 | 0.1461 | 0.1461 | 0.0 | 1.25 Other | | 0.02183 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276430.0 ave 276430 max 276430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276430 Ave neighs/atom = 138.21500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.629139899237, Press = 0.0959939822508638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7876.1215 -7876.1215 -7951.2045 -7951.2045 290.57883 290.57883 23427.525 23427.525 -2904.2448 -2904.2448 111000 -7875.7425 -7875.7425 -7952.6873 -7952.6873 297.78424 297.78424 23428.758 23428.758 -3213.3357 -3213.3357 Loop time of 11.5019 on 1 procs for 1000 steps with 2000 atoms Performance: 7.512 ns/day, 3.195 hours/ns, 86.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.3 | 11.3 | 11.3 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040038 | 0.040038 | 0.040038 | 0.0 | 0.35 Output | 8.0494e-05 | 8.0494e-05 | 8.0494e-05 | 0.0 | 0.00 Modify | 0.14035 | 0.14035 | 0.14035 | 0.0 | 1.22 Other | | 0.02167 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276694.0 ave 276694 max 276694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276694 Ave neighs/atom = 138.34700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.647559810698, Press = 0.432519593146737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7875.7425 -7875.7425 -7952.6873 -7952.6873 297.78424 297.78424 23428.758 23428.758 -3213.3357 -3213.3357 112000 -7878.0294 -7878.0294 -7951.7543 -7951.7543 285.32273 285.32273 23398.52 23398.52 -1388.0188 -1388.0188 Loop time of 11.5968 on 1 procs for 1000 steps with 2000 atoms Performance: 7.450 ns/day, 3.221 hours/ns, 86.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.393 | 11.393 | 11.393 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040412 | 0.040412 | 0.040412 | 0.0 | 0.35 Output | 8.0165e-05 | 8.0165e-05 | 8.0165e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 1.23 Other | | 0.02133 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276572.0 ave 276572 max 276572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276572 Ave neighs/atom = 138.28600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.64439919957, Press = 0.473659700762477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7878.0294 -7878.0294 -7951.7543 -7951.7543 285.32273 285.32273 23398.52 23398.52 -1388.0188 -1388.0188 113000 -7874.3872 -7874.3872 -7950.2616 -7950.2616 293.64171 293.64171 23401.038 23401.038 -1227.29 -1227.29 Loop time of 11.929 on 1 procs for 1000 steps with 2000 atoms Performance: 7.243 ns/day, 3.314 hours/ns, 83.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.712 | 11.712 | 11.712 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04204 | 0.04204 | 0.04204 | 0.0 | 0.35 Output | 7.9017e-05 | 7.9017e-05 | 7.9017e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 1.28 Other | | 0.02296 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276912.0 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.45600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.632601558652, Press = 0.210277325679645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7874.3872 -7874.3872 -7950.2616 -7950.2616 293.64171 293.64171 23401.038 23401.038 -1227.29 -1227.29 114000 -7877.2756 -7877.2756 -7951.1599 -7951.1599 285.93991 285.93991 23391.025 23391.025 -525.25945 -525.25945 Loop time of 11.7543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.350 ns/day, 3.265 hours/ns, 85.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041164 | 0.041164 | 0.041164 | 0.0 | 0.35 Output | 8.3766e-05 | 8.3766e-05 | 8.3766e-05 | 0.0 | 0.00 Modify | 0.14638 | 0.14638 | 0.14638 | 0.0 | 1.25 Other | | 0.02196 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277274.0 ave 277274 max 277274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277274 Ave neighs/atom = 138.63700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.598374667984, Press = 0.0962572277069758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7877.2756 -7877.2756 -7951.1599 -7951.1599 285.93991 285.93991 23391.025 23391.025 -525.25945 -525.25945 115000 -7875.4678 -7875.4678 -7951.4089 -7951.4089 293.89958 293.89958 23398.42 23398.42 -1195.6022 -1195.6022 Loop time of 11.7927 on 1 procs for 1000 steps with 2000 atoms Performance: 7.327 ns/day, 3.276 hours/ns, 84.798 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.581 | 11.581 | 11.581 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041324 | 0.041324 | 0.041324 | 0.0 | 0.35 Output | 5.9722e-05 | 5.9722e-05 | 5.9722e-05 | 0.0 | 0.00 Modify | 0.14773 | 0.14773 | 0.14773 | 0.0 | 1.25 Other | | 0.02246 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277036.0 ave 277036 max 277036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277036 Ave neighs/atom = 138.51800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.588637699933, Press = 0.240039926809926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7875.4678 -7875.4678 -7951.4089 -7951.4089 293.89958 293.89958 23398.42 23398.42 -1195.6022 -1195.6022 116000 -7874.4982 -7874.4982 -7949.378 -7949.378 289.79256 289.79256 23425.762 23425.762 -2954.4443 -2954.4443 Loop time of 11.6996 on 1 procs for 1000 steps with 2000 atoms Performance: 7.385 ns/day, 3.250 hours/ns, 85.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.492 | 11.492 | 11.492 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040818 | 0.040818 | 0.040818 | 0.0 | 0.35 Output | 7.8908e-05 | 7.8908e-05 | 7.8908e-05 | 0.0 | 0.00 Modify | 0.14515 | 0.14515 | 0.14515 | 0.0 | 1.24 Other | | 0.02166 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277012.0 ave 277012 max 277012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277012 Ave neighs/atom = 138.50600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.585930417846, Press = 0.9337319570661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7874.4982 -7874.4982 -7949.378 -7949.378 289.79256 289.79256 23425.762 23425.762 -2954.4443 -2954.4443 117000 -7877.4721 -7877.4721 -7951.498 -7951.498 286.48792 286.48792 23394.847 23394.847 -1074.2361 -1074.2361 Loop time of 11.7021 on 1 procs for 1000 steps with 2000 atoms Performance: 7.383 ns/day, 3.251 hours/ns, 85.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040949 | 0.040949 | 0.040949 | 0.0 | 0.35 Output | 6.0666e-05 | 6.0666e-05 | 6.0666e-05 | 0.0 | 0.00 Modify | 0.14556 | 0.14556 | 0.14556 | 0.0 | 1.24 Other | | 0.02169 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276864.0 ave 276864 max 276864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276864 Ave neighs/atom = 138.43200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.575641520721, Press = 0.70661860169275 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7877.4721 -7877.4721 -7951.498 -7951.498 286.48792 286.48792 23394.847 23394.847 -1074.2361 -1074.2361 118000 -7873.8423 -7873.8423 -7950.9499 -7950.9499 298.41449 298.41449 23364.645 23364.645 1553.6185 1553.6185 Loop time of 11.5817 on 1 procs for 1000 steps with 2000 atoms Performance: 7.460 ns/day, 3.217 hours/ns, 86.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.377 | 11.377 | 11.377 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040509 | 0.040509 | 0.040509 | 0.0 | 0.35 Output | 5.8379e-05 | 5.8379e-05 | 5.8379e-05 | 0.0 | 0.00 Modify | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.23 Other | | 0.02168 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277190.0 ave 277190 max 277190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277190 Ave neighs/atom = 138.59500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.570874870891, Press = 0.807514901505361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7873.8423 -7873.8423 -7950.9499 -7950.9499 298.41449 298.41449 23364.645 23364.645 1553.6185 1553.6185 119000 -7876.1495 -7876.1495 -7949.1227 -7949.1227 282.41389 282.41389 23367.342 23367.342 1369.7413 1369.7413 Loop time of 11.6965 on 1 procs for 1000 steps with 2000 atoms Performance: 7.387 ns/day, 3.249 hours/ns, 85.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.488 | 11.488 | 11.488 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041099 | 0.041099 | 0.041099 | 0.0 | 0.35 Output | 6.0412e-05 | 6.0412e-05 | 6.0412e-05 | 0.0 | 0.00 Modify | 0.14508 | 0.14508 | 0.14508 | 0.0 | 1.24 Other | | 0.0222 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277258.0 ave 277258 max 277258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277258 Ave neighs/atom = 138.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.572448787421, Press = 0.559488807864496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7876.1495 -7876.1495 -7949.1227 -7949.1227 282.41389 282.41389 23367.342 23367.342 1369.7413 1369.7413 120000 -7875.8251 -7875.8251 -7950.546 -7950.546 289.17746 289.17746 23372.872 23372.872 708.13468 708.13468 Loop time of 11.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 7.481 ns/day, 3.208 hours/ns, 86.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040373 | 0.040373 | 0.040373 | 0.0 | 0.35 Output | 7.8012e-05 | 7.8012e-05 | 7.8012e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 1.23 Other | | 0.02155 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277340.0 ave 277340 max 277340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277340 Ave neighs/atom = 138.67000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.591583183401, Press = 0.289057994933911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7875.8251 -7875.8251 -7950.546 -7950.546 289.17746 289.17746 23372.872 23372.872 708.13468 708.13468 121000 -7872.8376 -7872.8376 -7950.4516 -7950.4516 300.37428 300.37428 23371.788 23371.788 1037.8141 1037.8141 Loop time of 11.5097 on 1 procs for 1000 steps with 2000 atoms Performance: 7.507 ns/day, 3.197 hours/ns, 86.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04009 | 0.04009 | 0.04009 | 0.0 | 0.35 Output | 5.8216e-05 | 5.8216e-05 | 5.8216e-05 | 0.0 | 0.00 Modify | 0.14022 | 0.14022 | 0.14022 | 0.0 | 1.22 Other | | 0.02119 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277162.0 ave 277162 max 277162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277162 Ave neighs/atom = 138.58100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.595109141128, Press = 0.110688304016804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7872.8376 -7872.8376 -7950.4516 -7950.4516 300.37428 300.37428 23371.788 23371.788 1037.8141 1037.8141 122000 -7875.8987 -7875.8987 -7950.2144 -7950.2144 287.60948 287.60948 23370.237 23370.237 932.75894 932.75894 Loop time of 11.5701 on 1 procs for 1000 steps with 2000 atoms Performance: 7.467 ns/day, 3.214 hours/ns, 86.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.367 | 11.367 | 11.367 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040268 | 0.040268 | 0.040268 | 0.0 | 0.35 Output | 5.9455e-05 | 5.9455e-05 | 5.9455e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 1.23 Other | | 0.02134 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277124.0 ave 277124 max 277124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277124 Ave neighs/atom = 138.56200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.592387985442, Press = 0.246884604786214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7875.8987 -7875.8987 -7950.2144 -7950.2144 287.60948 287.60948 23370.237 23370.237 932.75894 932.75894 123000 -7878.4242 -7878.4242 -7951.4307 -7951.4307 282.54289 282.54289 23367.804 23367.804 1124.6293 1124.6293 Loop time of 11.5654 on 1 procs for 1000 steps with 2000 atoms Performance: 7.471 ns/day, 3.213 hours/ns, 86.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.363 | 11.363 | 11.363 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04017 | 0.04017 | 0.04017 | 0.0 | 0.35 Output | 6.1492e-05 | 6.1492e-05 | 6.1492e-05 | 0.0 | 0.00 Modify | 0.14137 | 0.14137 | 0.14137 | 0.0 | 1.22 Other | | 0.02114 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322.0 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.589632505527, Press = 0.217692905105883 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7878.4242 -7878.4242 -7951.4307 -7951.4307 282.54289 282.54289 23367.804 23367.804 1124.6293 1124.6293 124000 -7875.4943 -7875.4943 -7950.7321 -7950.7321 291.17804 291.17804 23377.667 23377.667 74.226421 74.226421 Loop time of 11.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.513 ns/day, 3.194 hours/ns, 86.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039867 | 0.039867 | 0.039867 | 0.0 | 0.35 Output | 0.00018925 | 0.00018925 | 0.00018925 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 1.21 Other | | 0.02099 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277140.0 ave 277140 max 277140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277140 Ave neighs/atom = 138.57000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.583181290952, Press = 0.388542096751401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7875.4943 -7875.4943 -7950.7321 -7950.7321 291.17804 291.17804 23377.667 23377.667 74.226421 74.226421 125000 -7874.9195 -7874.9195 -7953.3027 -7953.3027 303.35077 303.35077 23368.029 23368.029 746.38707 746.38707 Loop time of 11.6425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.421 ns/day, 3.234 hours/ns, 85.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 0.35 Output | 7.9135e-05 | 7.9135e-05 | 7.9135e-05 | 0.0 | 0.00 Modify | 0.14334 | 0.14334 | 0.14334 | 0.0 | 1.23 Other | | 0.02173 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277372.0 ave 277372 max 277372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277372 Ave neighs/atom = 138.68600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.581522040177, Press = 0.129360525658398 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7874.9195 -7874.9195 -7953.3027 -7953.3027 303.35077 303.35077 23368.029 23368.029 746.38707 746.38707 126000 -7880.053 -7880.053 -7955.348 -7955.348 291.39925 291.39925 23341.499 23341.499 2696.9214 2696.9214 Loop time of 11.5088 on 1 procs for 1000 steps with 2000 atoms Performance: 7.507 ns/day, 3.197 hours/ns, 86.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.307 | 11.307 | 11.307 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039956 | 0.039956 | 0.039956 | 0.0 | 0.35 Output | 8.5611e-05 | 8.5611e-05 | 8.5611e-05 | 0.0 | 0.00 Modify | 0.14028 | 0.14028 | 0.14028 | 0.0 | 1.22 Other | | 0.02123 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277200.0 ave 277200 max 277200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277200 Ave neighs/atom = 138.60000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.568450388047, Press = 0.0851506008198922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7880.053 -7880.053 -7955.348 -7955.348 291.39925 291.39925 23341.499 23341.499 2696.9214 2696.9214 127000 -7873.8688 -7873.8688 -7950.9332 -7950.9332 298.24715 298.24715 23340.944 23340.944 2972.0233 2972.0233 Loop time of 11.6529 on 1 procs for 1000 steps with 2000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.446 | 11.446 | 11.446 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040601 | 0.040601 | 0.040601 | 0.0 | 0.35 Output | 0.00070506 | 0.00070506 | 0.00070506 | 0.0 | 0.01 Modify | 0.14377 | 0.14377 | 0.14377 | 0.0 | 1.23 Other | | 0.02179 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277282.0 ave 277282 max 277282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277282 Ave neighs/atom = 138.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.556778907712, Press = -0.200585554718996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7873.8688 -7873.8688 -7950.9332 -7950.9332 298.24715 298.24715 23340.944 23340.944 2972.0233 2972.0233 128000 -7874.6539 -7874.6539 -7951.1896 -7951.1896 296.20113 296.20113 23345.621 23345.621 2810.4463 2810.4463 Loop time of 11.745 on 1 procs for 1000 steps with 2000 atoms Performance: 7.356 ns/day, 3.263 hours/ns, 85.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.534 | 11.534 | 11.534 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 0.35 Output | 0.00019131 | 0.00019131 | 0.00019131 | 0.0 | 0.00 Modify | 0.14654 | 0.14654 | 0.14654 | 0.0 | 1.25 Other | | 0.0227 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277758.0 ave 277758 max 277758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277758 Ave neighs/atom = 138.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.542726210013, Press = -0.189359926012029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7874.6539 -7874.6539 -7951.1896 -7951.1896 296.20113 296.20113 23345.621 23345.621 2810.4463 2810.4463 129000 -7872.2311 -7872.2311 -7950.3256 -7950.3256 302.23368 302.23368 23382.678 23382.678 298.13684 298.13684 Loop time of 11.7318 on 1 procs for 1000 steps with 2000 atoms Performance: 7.365 ns/day, 3.259 hours/ns, 85.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041093 | 0.041093 | 0.041093 | 0.0 | 0.35 Output | 0.00010825 | 0.00010825 | 0.00010825 | 0.0 | 0.00 Modify | 0.14594 | 0.14594 | 0.14594 | 0.0 | 1.24 Other | | 0.02202 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277560.0 ave 277560 max 277560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277560 Ave neighs/atom = 138.78000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.531230742527, Press = -0.137979363498521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7872.2311 -7872.2311 -7950.3256 -7950.3256 302.23368 302.23368 23382.678 23382.678 298.13684 298.13684 130000 -7876.8656 -7876.8656 -7949.97 -7949.97 282.92184 282.92184 23383.606 23383.606 28.274843 28.274843 Loop time of 11.5589 on 1 procs for 1000 steps with 2000 atoms Performance: 7.475 ns/day, 3.211 hours/ns, 86.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.355 | 11.355 | 11.355 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040368 | 0.040368 | 0.040368 | 0.0 | 0.35 Output | 0.00020008 | 0.00020008 | 0.00020008 | 0.0 | 0.00 Modify | 0.1416 | 0.1416 | 0.1416 | 0.0 | 1.23 Other | | 0.02137 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276958.0 ave 276958 max 276958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276958 Ave neighs/atom = 138.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.543485691888, Press = 0.0807276157867489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7876.8656 -7876.8656 -7949.97 -7949.97 282.92184 282.92184 23383.606 23383.606 28.274843 28.274843 131000 -7872.1154 -7872.1154 -7950.9633 -7950.9633 305.14941 305.14941 23376.121 23376.121 731.5136 731.5136 Loop time of 11.5345 on 1 procs for 1000 steps with 2000 atoms Performance: 7.491 ns/day, 3.204 hours/ns, 86.696 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.33 | 11.33 | 11.33 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040056 | 0.040056 | 0.040056 | 0.0 | 0.35 Output | 8.5836e-05 | 8.5836e-05 | 8.5836e-05 | 0.0 | 0.00 Modify | 0.1417 | 0.1417 | 0.1417 | 0.0 | 1.23 Other | | 0.02227 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277312.0 ave 277312 max 277312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277312 Ave neighs/atom = 138.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.556859546051, Press = 0.114964533957827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7872.1154 -7872.1154 -7950.9633 -7950.9633 305.14941 305.14941 23376.121 23376.121 731.5136 731.5136 132000 -7877.0222 -7877.0222 -7951.6707 -7951.6707 288.89732 288.89732 23356.337 23356.337 1922.4565 1922.4565 Loop time of 11.6262 on 1 procs for 1000 steps with 2000 atoms Performance: 7.432 ns/day, 3.229 hours/ns, 86.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.418 | 11.418 | 11.418 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040804 | 0.040804 | 0.040804 | 0.0 | 0.35 Output | 8.8564e-05 | 8.8564e-05 | 8.8564e-05 | 0.0 | 0.00 Modify | 0.1443 | 0.1443 | 0.1443 | 0.0 | 1.24 Other | | 0.02252 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277194.0 ave 277194 max 277194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277194 Ave neighs/atom = 138.59700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.563824418051, Press = 0.311540953508918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7877.0222 -7877.0222 -7951.6707 -7951.6707 288.89732 288.89732 23356.337 23356.337 1922.4565 1922.4565 133000 -7873.8622 -7873.8622 -7949.296 -7949.296 291.93664 291.93664 23349.001 23349.001 2311.3993 2311.3993 Loop time of 11.5896 on 1 procs for 1000 steps with 2000 atoms Performance: 7.455 ns/day, 3.219 hours/ns, 86.284 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.385 | 11.385 | 11.385 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040402 | 0.040402 | 0.040402 | 0.0 | 0.35 Output | 9.1245e-05 | 9.1245e-05 | 9.1245e-05 | 0.0 | 0.00 Modify | 0.14274 | 0.14274 | 0.14274 | 0.0 | 1.23 Other | | 0.02183 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277446.0 ave 277446 max 277446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277446 Ave neighs/atom = 138.72300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.57298529036, Press = 0.311155148735453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7873.8622 -7873.8622 -7949.296 -7949.296 291.93664 291.93664 23349.001 23349.001 2311.3993 2311.3993 134000 -7875.3433 -7875.3433 -7951.0527 -7951.0527 293.00352 293.00352 23347.554 23347.554 2362.1622 2362.1622 Loop time of 11.6964 on 1 procs for 1000 steps with 2000 atoms Performance: 7.387 ns/day, 3.249 hours/ns, 85.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.49 | 11.49 | 11.49 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040776 | 0.040776 | 0.040776 | 0.0 | 0.35 Output | 7.9496e-05 | 7.9496e-05 | 7.9496e-05 | 0.0 | 0.00 Modify | 0.14443 | 0.14443 | 0.14443 | 0.0 | 1.23 Other | | 0.02157 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277582.0 ave 277582 max 277582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277582 Ave neighs/atom = 138.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.56055366644, Press = 0.013427573951575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7875.3433 -7875.3433 -7951.0527 -7951.0527 293.00352 293.00352 23347.554 23347.554 2362.1622 2362.1622 135000 -7875.6836 -7875.6836 -7951.8613 -7951.8613 294.81566 294.81566 23367.819 23367.819 833.86527 833.86527 Loop time of 11.5921 on 1 procs for 1000 steps with 2000 atoms Performance: 7.453 ns/day, 3.220 hours/ns, 86.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.388 | 11.388 | 11.388 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040346 | 0.040346 | 0.040346 | 0.0 | 0.35 Output | 7.9409e-05 | 7.9409e-05 | 7.9409e-05 | 0.0 | 0.00 Modify | 0.14224 | 0.14224 | 0.14224 | 0.0 | 1.23 Other | | 0.02144 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277374.0 ave 277374 max 277374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277374 Ave neighs/atom = 138.68700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.560128253187, Press = -0.411724515230126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7875.6836 -7875.6836 -7951.8613 -7951.8613 294.81566 294.81566 23367.819 23367.819 833.86527 833.86527 136000 -7873.6171 -7873.6171 -7949.3649 -7949.3649 293.15171 293.15171 23375.591 23375.591 801.7144 801.7144 Loop time of 11.5366 on 1 procs for 1000 steps with 2000 atoms Performance: 7.489 ns/day, 3.205 hours/ns, 86.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.333 | 11.333 | 11.333 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040185 | 0.040185 | 0.040185 | 0.0 | 0.35 Output | 8.7941e-05 | 8.7941e-05 | 8.7941e-05 | 0.0 | 0.00 Modify | 0.14109 | 0.14109 | 0.14109 | 0.0 | 1.22 Other | | 0.02176 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170.0 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.58500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.561315989995, Press = -0.232463486393207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7873.6171 -7873.6171 -7949.3649 -7949.3649 293.15171 293.15171 23375.591 23375.591 801.7144 801.7144 137000 -7873.6116 -7873.6116 -7951.7648 -7951.7648 302.46065 302.46065 23386.71 23386.71 -38.199774 -38.199774 Loop time of 11.5072 on 1 procs for 1000 steps with 2000 atoms Performance: 7.508 ns/day, 3.196 hours/ns, 86.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.307 | 11.307 | 11.307 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039866 | 0.039866 | 0.039866 | 0.0 | 0.35 Output | 8.4815e-05 | 8.4815e-05 | 8.4815e-05 | 0.0 | 0.00 Modify | 0.13938 | 0.13938 | 0.13938 | 0.0 | 1.21 Other | | 0.02116 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277370.0 ave 277370 max 277370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277370 Ave neighs/atom = 138.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.562605019765, Press = -0.353317262718421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7873.6116 -7873.6116 -7951.7648 -7951.7648 302.46065 302.46065 23386.71 23386.71 -38.199774 -38.199774 138000 -7875.6291 -7875.6291 -7949.8379 -7949.8379 287.1958 287.1958 23384.841 23384.841 406.76548 406.76548 Loop time of 11.6385 on 1 procs for 1000 steps with 2000 atoms Performance: 7.424 ns/day, 3.233 hours/ns, 85.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.432 | 11.432 | 11.432 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04054 | 0.04054 | 0.04054 | 0.0 | 0.35 Output | 6.7652e-05 | 6.7652e-05 | 6.7652e-05 | 0.0 | 0.00 Modify | 0.14369 | 0.14369 | 0.14369 | 0.0 | 1.23 Other | | 0.02207 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277076.0 ave 277076 max 277076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277076 Ave neighs/atom = 138.53800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.583376329095, Press = -0.245026494679338 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7875.6291 -7875.6291 -7949.8379 -7949.8379 287.1958 287.1958 23384.841 23384.841 406.76548 406.76548 139000 -7874.9444 -7874.9444 -7951.291 -7951.291 295.46942 295.46942 23394.106 23394.106 -711.90574 -711.90574 Loop time of 11.551 on 1 procs for 1000 steps with 2000 atoms Performance: 7.480 ns/day, 3.209 hours/ns, 86.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040048 | 0.040048 | 0.040048 | 0.0 | 0.35 Output | 7.2491e-05 | 7.2491e-05 | 7.2491e-05 | 0.0 | 0.00 Modify | 0.14082 | 0.14082 | 0.14082 | 0.0 | 1.22 Other | | 0.02117 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277006.0 ave 277006 max 277006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277006 Ave neighs/atom = 138.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.577752500779, Press = -0.433883155029256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7874.9444 -7874.9444 -7951.291 -7951.291 295.46942 295.46942 23394.106 23394.106 -711.90574 -711.90574 140000 -7875.2481 -7875.2481 -7951.5882 -7951.5882 295.44411 295.44411 23412.905 23412.905 -2205.6821 -2205.6821 Loop time of 11.6478 on 1 procs for 1000 steps with 2000 atoms Performance: 7.418 ns/day, 3.236 hours/ns, 85.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040737 | 0.040737 | 0.040737 | 0.0 | 0.35 Output | 8.0711e-05 | 8.0711e-05 | 8.0711e-05 | 0.0 | 0.00 Modify | 0.14373 | 0.14373 | 0.14373 | 0.0 | 1.23 Other | | 0.02141 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277026.0 ave 277026 max 277026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277026 Ave neighs/atom = 138.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.564819541119, Press = -0.783393491139961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7875.2481 -7875.2481 -7951.5882 -7951.5882 295.44411 295.44411 23412.905 23412.905 -2205.6821 -2205.6821 141000 -7874.0674 -7874.0674 -7948.7041 -7948.7041 288.85203 288.85203 23414.04 23414.04 -1575.6889 -1575.6889 Loop time of 11.649 on 1 procs for 1000 steps with 2000 atoms Performance: 7.417 ns/day, 3.236 hours/ns, 85.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.443 | 11.443 | 11.443 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 0.35 Output | 7.8986e-05 | 7.8986e-05 | 7.8986e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 1.23 Other | | 0.02148 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276872.0 ave 276872 max 276872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276872 Ave neighs/atom = 138.43600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.544976735486, Press = -0.242649035785017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -7874.0674 -7874.0674 -7948.7041 -7948.7041 288.85203 288.85203 23414.04 23414.04 -1575.6889 -1575.6889 142000 -7876.493 -7876.493 -7951.1683 -7951.1683 289.00122 289.00122 23388.347 23388.347 -156.56222 -156.56222 Loop time of 11.7619 on 1 procs for 1000 steps with 2000 atoms Performance: 7.346 ns/day, 3.267 hours/ns, 85.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 0.35 Output | 8.3347e-05 | 8.3347e-05 | 8.3347e-05 | 0.0 | 0.00 Modify | 0.14684 | 0.14684 | 0.14684 | 0.0 | 1.25 Other | | 0.02194 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276774.0 ave 276774 max 276774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276774 Ave neighs/atom = 138.38700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.548623202494, Press = 0.0101162185377887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -7876.493 -7876.493 -7951.1683 -7951.1683 289.00122 289.00122 23388.347 23388.347 -156.56222 -156.56222 143000 -7873.4923 -7873.4923 -7949.2694 -7949.2694 293.26515 293.26515 23394.838 23394.838 -501.91592 -501.91592 Loop time of 11.6206 on 1 procs for 1000 steps with 2000 atoms Performance: 7.435 ns/day, 3.228 hours/ns, 86.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.416 | 11.416 | 11.416 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040511 | 0.040511 | 0.040511 | 0.0 | 0.35 Output | 6.4418e-05 | 6.4418e-05 | 6.4418e-05 | 0.0 | 0.00 Modify | 0.14258 | 0.14258 | 0.14258 | 0.0 | 1.23 Other | | 0.02145 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277038.0 ave 277038 max 277038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277038 Ave neighs/atom = 138.51900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.564669618947, Press = -0.0399227041493036 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -7873.4923 -7873.4923 -7949.2694 -7949.2694 293.26515 293.26515 23394.838 23394.838 -501.91592 -501.91592 144000 -7876.9894 -7876.9894 -7952.2778 -7952.2778 291.37389 291.37389 23383.228 23383.228 16.697616 16.697616 Loop time of 11.5387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.488 ns/day, 3.205 hours/ns, 86.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.336 | 11.336 | 11.336 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 0.35 Output | 8.0512e-05 | 8.0512e-05 | 8.0512e-05 | 0.0 | 0.00 Modify | 0.14111 | 0.14111 | 0.14111 | 0.0 | 1.22 Other | | 0.02107 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277116.0 ave 277116 max 277116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277116 Ave neighs/atom = 138.55800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.573441022733, Press = 0.00534497799127362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -7876.9894 -7876.9894 -7952.2778 -7952.2778 291.37389 291.37389 23383.228 23383.228 16.697616 16.697616 145000 -7878.0235 -7878.0235 -7951.936 -7951.936 286.04889 286.04889 23403.214 23403.214 -1521.1568 -1521.1568 Loop time of 11.6667 on 1 procs for 1000 steps with 2000 atoms Performance: 7.406 ns/day, 3.241 hours/ns, 85.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.459 | 11.459 | 11.459 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040733 | 0.040733 | 0.040733 | 0.0 | 0.35 Output | 0.00019108 | 0.00019108 | 0.00019108 | 0.0 | 0.00 Modify | 0.14474 | 0.14474 | 0.14474 | 0.0 | 1.24 Other | | 0.02164 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276974.0 ave 276974 max 276974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276974 Ave neighs/atom = 138.48700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.576685295244, Press = -0.124084538574352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -7878.0235 -7878.0235 -7951.936 -7951.936 286.04889 286.04889 23403.214 23403.214 -1521.1568 -1521.1568 146000 -7876.494 -7876.494 -7950.9474 -7950.9474 288.14218 288.14218 23417.929 23417.929 -2484.5619 -2484.5619 Loop time of 11.4738 on 1 procs for 1000 steps with 2000 atoms Performance: 7.530 ns/day, 3.187 hours/ns, 87.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.274 | 11.274 | 11.274 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039617 | 0.039617 | 0.039617 | 0.0 | 0.35 Output | 7.7941e-05 | 7.7941e-05 | 7.7941e-05 | 0.0 | 0.00 Modify | 0.13898 | 0.13898 | 0.13898 | 0.0 | 1.21 Other | | 0.02107 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276688.0 ave 276688 max 276688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276688 Ave neighs/atom = 138.34400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.554164072571, Press = -0.203875755741166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -7876.494 -7876.494 -7950.9474 -7950.9474 288.14218 288.14218 23417.929 23417.929 -2484.5619 -2484.5619 147000 -7876.318 -7876.318 -7953.085 -7953.085 297.09633 297.09633 23414.086 23414.086 -2260.9642 -2260.9642 Loop time of 11.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 7.411 ns/day, 3.238 hours/ns, 85.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.452 | 11.452 | 11.452 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 0.35 Output | 8.0594e-05 | 8.0594e-05 | 8.0594e-05 | 0.0 | 0.00 Modify | 0.1437 | 0.1437 | 0.1437 | 0.0 | 1.23 Other | | 0.02148 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276816.0 ave 276816 max 276816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276816 Ave neighs/atom = 138.40800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.547658232608, Press = -0.207597013865008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -7876.318 -7876.318 -7953.085 -7953.085 297.09633 297.09633 23414.086 23414.086 -2260.9642 -2260.9642 148000 -7872.7814 -7872.7814 -7950.1704 -7950.1704 299.50365 299.50365 23414.935 23414.935 -2110.3701 -2110.3701 Loop time of 11.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 7.339 ns/day, 3.270 hours/ns, 84.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.562 | 11.562 | 11.562 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 0.35 Output | 0.00020776 | 0.00020776 | 0.00020776 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 1.25 Other | | 0.02202 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276602.0 ave 276602 max 276602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276602 Ave neighs/atom = 138.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.534345346873, Press = -0.100312250616758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -7872.7814 -7872.7814 -7950.1704 -7950.1704 299.50365 299.50365 23414.935 23414.935 -2110.3701 -2110.3701 149000 -7876.2106 -7876.2106 -7951.3784 -7951.3784 290.90715 290.90715 23402.949 23402.949 -1498.6784 -1498.6784 Loop time of 11.4842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.523 ns/day, 3.190 hours/ns, 87.076 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.284 | 11.284 | 11.284 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039871 | 0.039871 | 0.039871 | 0.0 | 0.35 Output | 0.00010038 | 0.00010038 | 0.00010038 | 0.0 | 0.00 Modify | 0.13964 | 0.13964 | 0.13964 | 0.0 | 1.22 Other | | 0.02095 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276758.0 ave 276758 max 276758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276758 Ave neighs/atom = 138.37900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.540401831979, Press = 0.0704828109136958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -7876.2106 -7876.2106 -7951.3784 -7951.3784 290.90715 290.90715 23402.949 23402.949 -1498.6784 -1498.6784 150000 -7869.8574 -7869.8574 -7947.0602 -7947.0602 298.7831 298.7831 23396.804 23396.804 -418.74344 -418.74344 Loop time of 11.5731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.466 ns/day, 3.215 hours/ns, 86.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040506 | 0.040506 | 0.040506 | 0.0 | 0.35 Output | 0.00013016 | 0.00013016 | 0.00013016 | 0.0 | 0.00 Modify | 0.14296 | 0.14296 | 0.14296 | 0.0 | 1.24 Other | | 0.02168 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276906.0 ave 276906 max 276906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276906 Ave neighs/atom = 138.45300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.54706052178, Press = -0.00913844995252203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -7869.8574 -7869.8574 -7947.0602 -7947.0602 298.7831 298.7831 23396.804 23396.804 -418.74344 -418.74344 151000 -7877.6815 -7877.6815 -7951.7782 -7951.7782 286.76203 286.76203 23392.029 23392.029 -786.10756 -786.10756 Loop time of 11.8786 on 1 procs for 1000 steps with 2000 atoms Performance: 7.274 ns/day, 3.300 hours/ns, 84.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.664 | 11.664 | 11.664 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041877 | 0.041877 | 0.041877 | 0.0 | 0.35 Output | 7.5824e-05 | 7.5824e-05 | 7.5824e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 1.26 Other | | 0.02227 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277364.0 ave 277364 max 277364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277364 Ave neighs/atom = 138.68200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.554914996226, Press = -0.129633581272777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -7877.6815 -7877.6815 -7951.7782 -7951.7782 286.76203 286.76203 23392.029 23392.029 -786.10756 -786.10756 152000 -7876.2584 -7876.2584 -7952.8917 -7952.8917 296.57866 296.57866 23430.773 23430.773 -3314.8942 -3314.8942 Loop time of 11.6264 on 1 procs for 1000 steps with 2000 atoms Performance: 7.431 ns/day, 3.230 hours/ns, 86.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.421 | 11.421 | 11.421 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040695 | 0.040695 | 0.040695 | 0.0 | 0.35 Output | 8.1334e-05 | 8.1334e-05 | 8.1334e-05 | 0.0 | 0.00 Modify | 0.14278 | 0.14278 | 0.14278 | 0.0 | 1.23 Other | | 0.02149 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277176.0 ave 277176 max 277176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277176 Ave neighs/atom = 138.58800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.554378231115, Press = -0.25399834373406 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -7876.2584 -7876.2584 -7952.8917 -7952.8917 296.57866 296.57866 23430.773 23430.773 -3314.8942 -3314.8942 153000 -7878.0832 -7878.0832 -7952.5654 -7952.5654 288.25412 288.25412 23436.156 23436.156 -3677.0084 -3677.0084 Loop time of 12.0678 on 1 procs for 1000 steps with 2000 atoms Performance: 7.160 ns/day, 3.352 hours/ns, 82.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042735 | 0.042735 | 0.042735 | 0.0 | 0.35 Output | 6.194e-05 | 6.194e-05 | 6.194e-05 | 0.0 | 0.00 Modify | 0.15484 | 0.15484 | 0.15484 | 0.0 | 1.28 Other | | 0.02282 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276552.0 ave 276552 max 276552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276552 Ave neighs/atom = 138.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.561305260573, Press = 0.0666027239161825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -7878.0832 -7878.0832 -7952.5654 -7952.5654 288.25412 288.25412 23436.156 23436.156 -3677.0084 -3677.0084 154000 -7872.8859 -7872.8859 -7947.7645 -7947.7645 289.7878 289.7878 23414.995 23414.995 -1664.0136 -1664.0136 Loop time of 11.793 on 1 procs for 1000 steps with 2000 atoms Performance: 7.326 ns/day, 3.276 hours/ns, 84.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.582 | 11.582 | 11.582 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041472 | 0.041472 | 0.041472 | 0.0 | 0.35 Output | 8.7632e-05 | 8.7632e-05 | 8.7632e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 1.25 Other | | 0.02198 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276408.0 ave 276408 max 276408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276408 Ave neighs/atom = 138.20400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.557695302473, Press = 0.308729192883948 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -7872.8859 -7872.8859 -7947.7645 -7947.7645 289.7878 289.7878 23414.995 23414.995 -1664.0136 -1664.0136 155000 -7875.7762 -7875.7762 -7950.4403 -7950.4403 288.95794 288.95794 23390.276 23390.276 -407.06447 -407.06447 Loop time of 11.6016 on 1 procs for 1000 steps with 2000 atoms Performance: 7.447 ns/day, 3.223 hours/ns, 86.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.394 | 11.394 | 11.394 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04071 | 0.04071 | 0.04071 | 0.0 | 0.35 Output | 6.3682e-05 | 6.3682e-05 | 6.3682e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 1.24 Other | | 0.02299 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276940.0 ave 276940 max 276940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276940 Ave neighs/atom = 138.47000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.575135583142, Press = 0.283518033016404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -7875.7762 -7875.7762 -7950.4403 -7950.4403 288.95794 288.95794 23390.276 23390.276 -407.06447 -407.06447 156000 -7873.9742 -7873.9742 -7951.1225 -7951.1225 298.57185 298.57185 23383.002 23383.002 138.29805 138.29805 Loop time of 11.8227 on 1 procs for 1000 steps with 2000 atoms Performance: 7.308 ns/day, 3.284 hours/ns, 84.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.611 | 11.611 | 11.611 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041646 | 0.041646 | 0.041646 | 0.0 | 0.35 Output | 8.7874e-05 | 8.7874e-05 | 8.7874e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 1.25 Other | | 0.022 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276852.0 ave 276852 max 276852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276852 Ave neighs/atom = 138.42600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.573195759728, Press = 0.392439498569886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -7873.9742 -7873.9742 -7951.1225 -7951.1225 298.57185 298.57185 23383.002 23383.002 138.29805 138.29805 157000 -7876.4662 -7876.4662 -7951.1199 -7951.1199 288.91732 288.91732 23364.418 23364.418 1412.9678 1412.9678 Loop time of 11.5559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.477 ns/day, 3.210 hours/ns, 86.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.353 | 11.353 | 11.353 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040276 | 0.040276 | 0.040276 | 0.0 | 0.35 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.14137 | 0.14137 | 0.14137 | 0.0 | 1.22 Other | | 0.0211 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277142.0 ave 277142 max 277142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277142 Ave neighs/atom = 138.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.589353503186, Press = 0.432349648837196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -7876.4662 -7876.4662 -7951.1199 -7951.1199 288.91732 288.91732 23364.418 23364.418 1412.9678 1412.9678 158000 -7877.4659 -7877.4659 -7952.5653 -7952.5653 290.64209 290.64209 23341.142 23341.142 2614.0866 2614.0866 Loop time of 11.741 on 1 procs for 1000 steps with 2000 atoms Performance: 7.359 ns/day, 3.261 hours/ns, 85.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.532 | 11.532 | 11.532 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041389 | 0.041389 | 0.041389 | 0.0 | 0.35 Output | 6.3926e-05 | 6.3926e-05 | 6.3926e-05 | 0.0 | 0.00 Modify | 0.14597 | 0.14597 | 0.14597 | 0.0 | 1.24 Other | | 0.0217 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277358.0 ave 277358 max 277358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277358 Ave neighs/atom = 138.67900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.58609692558, Press = 0.441500191564558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -7877.4659 -7877.4659 -7952.5653 -7952.5653 290.64209 290.64209 23341.142 23341.142 2614.0866 2614.0866 159000 -7870.086 -7870.086 -7949.916 -7949.916 308.95026 308.95026 23336.068 23336.068 3752.2345 3752.2345 Loop time of 11.4478 on 1 procs for 1000 steps with 2000 atoms Performance: 7.547 ns/day, 3.180 hours/ns, 87.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.248 | 11.248 | 11.248 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039806 | 0.039806 | 0.039806 | 0.0 | 0.35 Output | 0.00019089 | 0.00019089 | 0.00019089 | 0.0 | 0.00 Modify | 0.13879 | 0.13879 | 0.13879 | 0.0 | 1.21 Other | | 0.02084 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277538.0 ave 277538 max 277538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277538 Ave neighs/atom = 138.76900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.59167460626, Press = 0.102201476945093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -7870.086 -7870.086 -7949.916 -7949.916 308.95026 308.95026 23336.068 23336.068 3752.2345 3752.2345 160000 -7876.5541 -7876.5541 -7951.4618 -7951.4618 289.90034 289.90034 23348.957 23348.957 2377.1062 2377.1062 Loop time of 11.4997 on 1 procs for 1000 steps with 2000 atoms Performance: 7.513 ns/day, 3.194 hours/ns, 86.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039979 | 0.039979 | 0.039979 | 0.0 | 0.35 Output | 8.4466e-05 | 8.4466e-05 | 8.4466e-05 | 0.0 | 0.00 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 1.21 Other | | 0.02103 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277528.0 ave 277528 max 277528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277528 Ave neighs/atom = 138.76400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.597739927972, Press = -0.044772039784887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -7876.5541 -7876.5541 -7951.4618 -7951.4618 289.90034 289.90034 23348.957 23348.957 2377.1062 2377.1062 161000 -7878.6832 -7878.6832 -7954.0026 -7954.0026 291.49387 291.49387 23361.97 23361.97 1135.5198 1135.5198 Loop time of 11.5717 on 1 procs for 1000 steps with 2000 atoms Performance: 7.466 ns/day, 3.214 hours/ns, 86.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04036 | 0.04036 | 0.04036 | 0.0 | 0.35 Output | 8.1421e-05 | 8.1421e-05 | 8.1421e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 1.23 Other | | 0.02158 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277314.0 ave 277314 max 277314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277314 Ave neighs/atom = 138.65700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.595994833339, Press = -0.0361335890044719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -7878.6832 -7878.6832 -7954.0026 -7954.0026 291.49387 291.49387 23361.97 23361.97 1135.5198 1135.5198 162000 -7875.3046 -7875.3046 -7951.7061 -7951.7061 295.68162 295.68162 23360.385 23360.385 1781.9207 1781.9207 Loop time of 11.7456 on 1 procs for 1000 steps with 2000 atoms Performance: 7.356 ns/day, 3.263 hours/ns, 85.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041103 | 0.041103 | 0.041103 | 0.0 | 0.35 Output | 8.6725e-05 | 8.6725e-05 | 8.6725e-05 | 0.0 | 0.00 Modify | 0.14585 | 0.14585 | 0.14585 | 0.0 | 1.24 Other | | 0.02169 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898.0 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.44900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.575921194527, Press = -0.204375708742215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -7875.3046 -7875.3046 -7951.7061 -7951.7061 295.68162 295.68162 23360.385 23360.385 1781.9207 1781.9207 163000 -7877.1029 -7877.1029 -7953.2057 -7953.2057 294.52576 294.52576 23364.865 23364.865 1053.2255 1053.2255 Loop time of 11.6934 on 1 procs for 1000 steps with 2000 atoms Performance: 7.389 ns/day, 3.248 hours/ns, 85.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.485 | 11.485 | 11.485 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040898 | 0.040898 | 0.040898 | 0.0 | 0.35 Output | 9.562e-05 | 9.562e-05 | 9.562e-05 | 0.0 | 0.00 Modify | 0.14533 | 0.14533 | 0.14533 | 0.0 | 1.24 Other | | 0.02175 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277032.0 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.51600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.570170878014, Press = -0.174394018682976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -7877.1029 -7877.1029 -7953.2057 -7953.2057 294.52576 294.52576 23364.865 23364.865 1053.2255 1053.2255 164000 -7876.2994 -7876.2994 -7950.5993 -7950.5993 287.54822 287.54822 23379.777 23379.777 267.28342 267.28342 Loop time of 11.9451 on 1 procs for 1000 steps with 2000 atoms Performance: 7.233 ns/day, 3.318 hours/ns, 83.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.727 | 11.727 | 11.727 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042294 | 0.042294 | 0.042294 | 0.0 | 0.35 Output | 8.1815e-05 | 8.1815e-05 | 8.1815e-05 | 0.0 | 0.00 Modify | 0.15278 | 0.15278 | 0.15278 | 0.0 | 1.28 Other | | 0.02313 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276842.0 ave 276842 max 276842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276842 Ave neighs/atom = 138.42100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.55331536466, Press = -0.0112935656607462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -7876.2994 -7876.2994 -7950.5993 -7950.5993 287.54822 287.54822 23379.777 23379.777 267.28342 267.28342 165000 -7876.6048 -7876.6048 -7949.8909 -7949.8909 283.62462 283.62462 23392.292 23392.292 -698.96696 -698.96696 Loop time of 11.6241 on 1 procs for 1000 steps with 2000 atoms Performance: 7.433 ns/day, 3.229 hours/ns, 86.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.42 | 11.42 | 11.42 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040573 | 0.040573 | 0.040573 | 0.0 | 0.35 Output | 6.2487e-05 | 6.2487e-05 | 6.2487e-05 | 0.0 | 0.00 Modify | 0.14222 | 0.14222 | 0.14222 | 0.0 | 1.22 Other | | 0.02133 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277138.0 ave 277138 max 277138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277138 Ave neighs/atom = 138.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.548535424969, Press = -0.157813625551397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -7876.6048 -7876.6048 -7949.8909 -7949.8909 283.62462 283.62462 23392.292 23392.292 -698.96696 -698.96696 166000 -7875.2633 -7875.2633 -7952.2937 -7952.2937 298.11569 298.11569 23396.63 23396.63 -977.03964 -977.03964 Loop time of 11.6358 on 1 procs for 1000 steps with 2000 atoms Performance: 7.425 ns/day, 3.232 hours/ns, 85.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.429 | 11.429 | 11.429 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040697 | 0.040697 | 0.040697 | 0.0 | 0.35 Output | 0.00019563 | 0.00019563 | 0.00019563 | 0.0 | 0.00 Modify | 0.14381 | 0.14381 | 0.14381 | 0.0 | 1.24 Other | | 0.02167 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276934.0 ave 276934 max 276934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276934 Ave neighs/atom = 138.46700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528447564521, Press = 0.0687377425081472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -7875.2633 -7875.2633 -7952.2937 -7952.2937 298.11569 298.11569 23396.63 23396.63 -977.03964 -977.03964 167000 -7875.1108 -7875.1108 -7950.1182 -7950.1182 290.28632 290.28632 23407.922 23407.922 -1291.6533 -1291.6533 Loop time of 11.492 on 1 procs for 1000 steps with 2000 atoms Performance: 7.518 ns/day, 3.192 hours/ns, 87.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039949 | 0.039949 | 0.039949 | 0.0 | 0.35 Output | 8.3136e-05 | 8.3136e-05 | 8.3136e-05 | 0.0 | 0.00 Modify | 0.14034 | 0.14034 | 0.14034 | 0.0 | 1.22 Other | | 0.02138 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276888.0 ave 276888 max 276888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276888 Ave neighs/atom = 138.44400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.517512169232, Press = 0.0559006115241902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -7875.1108 -7875.1108 -7950.1182 -7950.1182 290.28632 290.28632 23407.922 23407.922 -1291.6533 -1291.6533 168000 -7872.5007 -7872.5007 -7949.1211 -7949.1211 296.52864 296.52864 23441.896 23441.896 -4031.9699 -4031.9699 Loop time of 11.6291 on 1 procs for 1000 steps with 2000 atoms Performance: 7.430 ns/day, 3.230 hours/ns, 85.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.423 | 11.423 | 11.423 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040613 | 0.040613 | 0.040613 | 0.0 | 0.35 Output | 8.6058e-05 | 8.6058e-05 | 8.6058e-05 | 0.0 | 0.00 Modify | 0.14338 | 0.14338 | 0.14338 | 0.0 | 1.23 Other | | 0.02151 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276618.0 ave 276618 max 276618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276618 Ave neighs/atom = 138.30900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.508540661107, Press = 0.100633892861885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -7872.5007 -7872.5007 -7949.1211 -7949.1211 296.52864 296.52864 23441.896 23441.896 -4031.9699 -4031.9699 169000 -7875.9579 -7875.9579 -7951.7786 -7951.7786 293.43364 293.43364 23429.529 23429.529 -3259.0723 -3259.0723 Loop time of 11.6543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.448 | 11.448 | 11.448 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040895 | 0.040895 | 0.040895 | 0.0 | 0.35 Output | 8.22e-05 | 8.22e-05 | 8.22e-05 | 0.0 | 0.00 Modify | 0.14355 | 0.14355 | 0.14355 | 0.0 | 1.23 Other | | 0.0214 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276484.0 ave 276484 max 276484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276484 Ave neighs/atom = 138.24200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.510711284439, Press = 0.341816635135514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -7875.9579 -7875.9579 -7951.7786 -7951.7786 293.43364 293.43364 23429.529 23429.529 -3259.0723 -3259.0723 170000 -7872.7133 -7872.7133 -7951.3746 -7951.3746 304.42729 304.42729 23414.912 23414.912 -1965.145 -1965.145 Loop time of 11.7214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.371 ns/day, 3.256 hours/ns, 85.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.513 | 11.513 | 11.513 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041 | 0.041 | 0.041 | 0.0 | 0.35 Output | 8.4834e-05 | 8.4834e-05 | 8.4834e-05 | 0.0 | 0.00 Modify | 0.14582 | 0.14582 | 0.14582 | 0.0 | 1.24 Other | | 0.022 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276588.0 ave 276588 max 276588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276588 Ave neighs/atom = 138.29400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.511500202402, Press = 0.354208723860754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -7872.7133 -7872.7133 -7951.3746 -7951.3746 304.42729 304.42729 23414.912 23414.912 -1965.145 -1965.145 171000 -7878.4904 -7878.4904 -7953.3271 -7953.3271 289.62581 289.62581 23390.687 23390.687 -828.63728 -828.63728 Loop time of 11.6525 on 1 procs for 1000 steps with 2000 atoms Performance: 7.415 ns/day, 3.237 hours/ns, 85.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.446 | 11.446 | 11.446 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040835 | 0.040835 | 0.040835 | 0.0 | 0.35 Output | 8.0537e-05 | 8.0537e-05 | 8.0537e-05 | 0.0 | 0.00 Modify | 0.14443 | 0.14443 | 0.14443 | 0.0 | 1.24 Other | | 0.02161 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276804.0 ave 276804 max 276804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276804 Ave neighs/atom = 138.40200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507402403169, Press = 0.301311108703385 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -7878.4904 -7878.4904 -7953.3271 -7953.3271 289.62581 289.62581 23390.687 23390.687 -828.63728 -828.63728 172000 -7873.4563 -7873.4563 -7949.732 -7949.732 295.19497 295.19497 23373.632 23373.632 1012.191 1012.191 Loop time of 11.6214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.435 ns/day, 3.228 hours/ns, 86.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.415 | 11.415 | 11.415 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040747 | 0.040747 | 0.040747 | 0.0 | 0.35 Output | 7.0704e-05 | 7.0704e-05 | 7.0704e-05 | 0.0 | 0.00 Modify | 0.14384 | 0.14384 | 0.14384 | 0.0 | 1.24 Other | | 0.02169 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276834.0 ave 276834 max 276834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276834 Ave neighs/atom = 138.41700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.493956497816, Press = 0.399383154247395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -7873.4563 -7873.4563 -7949.732 -7949.732 295.19497 295.19497 23373.632 23373.632 1012.191 1012.191 173000 -7874.4409 -7874.4409 -7950.3371 -7950.3371 293.72629 293.72629 23373.278 23373.278 406.68682 406.68682 Loop time of 11.5849 on 1 procs for 1000 steps with 2000 atoms Performance: 7.458 ns/day, 3.218 hours/ns, 86.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.381 | 11.381 | 11.381 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040215 | 0.040215 | 0.040215 | 0.0 | 0.35 Output | 6.5165e-05 | 6.5165e-05 | 6.5165e-05 | 0.0 | 0.00 Modify | 0.14181 | 0.14181 | 0.14181 | 0.0 | 1.22 Other | | 0.02143 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277130.0 ave 277130 max 277130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277130 Ave neighs/atom = 138.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495079635081, Press = 0.254740441382267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -7874.4409 -7874.4409 -7950.3371 -7950.3371 293.72629 293.72629 23373.278 23373.278 406.68682 406.68682 174000 -7877.2119 -7877.2119 -7951.6694 -7951.6694 288.15794 288.15794 23362.29 23362.29 1539.0935 1539.0935 Loop time of 11.5416 on 1 procs for 1000 steps with 2000 atoms Performance: 7.486 ns/day, 3.206 hours/ns, 86.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040182 | 0.040182 | 0.040182 | 0.0 | 0.35 Output | 0.00019949 | 0.00019949 | 0.00019949 | 0.0 | 0.00 Modify | 0.14071 | 0.14071 | 0.14071 | 0.0 | 1.22 Other | | 0.02128 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277416.0 ave 277416 max 277416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277416 Ave neighs/atom = 138.70800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.508463447153, Press = -0.138465771022089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -7877.2119 -7877.2119 -7951.6694 -7951.6694 288.15794 288.15794 23362.29 23362.29 1539.0935 1539.0935 175000 -7874.3252 -7874.3252 -7949.7612 -7949.7612 291.94503 291.94503 23374.788 23374.788 607.93243 607.93243 Loop time of 11.8731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.277 ns/day, 3.298 hours/ns, 84.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041707 | 0.041707 | 0.041707 | 0.0 | 0.35 Output | 6.2568e-05 | 6.2568e-05 | 6.2568e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 1.26 Other | | 0.02223 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468.00 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277070.0 ave 277070 max 277070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277070 Ave neighs/atom = 138.53500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495532875156, Press = -0.517222786779846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -7874.3252 -7874.3252 -7949.7612 -7949.7612 291.94503 291.94503 23374.788 23374.788 607.93243 607.93243 176000 -7879.2086 -7879.2086 -7955.2442 -7955.2442 294.2657 294.2657 23411.025 23411.025 -2328.2023 -2328.2023 Loop time of 11.5553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.477 ns/day, 3.210 hours/ns, 86.541 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.351 | 11.351 | 11.351 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040288 | 0.040288 | 0.040288 | 0.0 | 0.35 Output | 0.00021803 | 0.00021803 | 0.00021803 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 1.23 Other | | 0.02158 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277360.0 ave 277360 max 277360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277360 Ave neighs/atom = 138.68000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484559072085, Press = -0.191680547985976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -7879.2086 -7879.2086 -7955.2442 -7955.2442 294.2657 294.2657 23411.025 23411.025 -2328.2023 -2328.2023 177000 -7874.4013 -7874.4013 -7951.4587 -7951.4587 298.21975 298.21975 23423.827 23423.827 -2497.1006 -2497.1006 Loop time of 11.6116 on 1 procs for 1000 steps with 2000 atoms Performance: 7.441 ns/day, 3.225 hours/ns, 86.121 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.405 | 11.405 | 11.405 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040738 | 0.040738 | 0.040738 | 0.0 | 0.35 Output | 9.4653e-05 | 9.4653e-05 | 9.4653e-05 | 0.0 | 0.00 Modify | 0.14342 | 0.14342 | 0.14342 | 0.0 | 1.24 Other | | 0.02196 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276394.0 ave 276394 max 276394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276394 Ave neighs/atom = 138.19700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.473382527522, Press = -0.0015402220762645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -7874.4013 -7874.4013 -7951.4587 -7951.4587 298.21975 298.21975 23423.827 23423.827 -2497.1006 -2497.1006 178000 -7876.0055 -7876.0055 -7951.7425 -7951.7425 293.10986 293.10986 23402.844 23402.844 -1548.8023 -1548.8023 Loop time of 11.8024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.321 ns/day, 3.278 hours/ns, 84.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041472 | 0.041472 | 0.041472 | 0.0 | 0.35 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.25 Other | | 0.02217 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276368.0 ave 276368 max 276368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276368 Ave neighs/atom = 138.18400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462493202027, Press = -0.117621624247917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -7876.0055 -7876.0055 -7951.7425 -7951.7425 293.10986 293.10986 23402.844 23402.844 -1548.8023 -1548.8023 179000 -7874.3761 -7874.3761 -7950.3863 -7950.3863 294.16705 294.16705 23400.069 23400.069 -902.55927 -902.55927 Loop time of 11.658 on 1 procs for 1000 steps with 2000 atoms Performance: 7.411 ns/day, 3.238 hours/ns, 85.778 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.45 | 11.45 | 11.45 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040864 | 0.040864 | 0.040864 | 0.0 | 0.35 Output | 0.0002159 | 0.0002159 | 0.0002159 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 1.24 Other | | 0.02186 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276820.0 ave 276820 max 276820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276820 Ave neighs/atom = 138.41000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.454876042836, Press = 0.109921729131183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -7874.3761 -7874.3761 -7950.3863 -7950.3863 294.16705 294.16705 23400.069 23400.069 -902.55927 -902.55927 180000 -7875.9473 -7875.9473 -7951.4982 -7951.4982 292.39 292.39 23407.287 23407.287 -1667.8427 -1667.8427 Loop time of 11.9399 on 1 procs for 1000 steps with 2000 atoms Performance: 7.236 ns/day, 3.317 hours/ns, 83.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.723 | 11.723 | 11.723 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042176 | 0.042176 | 0.042176 | 0.0 | 0.35 Output | 9.3852e-05 | 9.3852e-05 | 9.3852e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 1.27 Other | | 0.02244 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276874.0 ave 276874 max 276874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276874 Ave neighs/atom = 138.43700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452218500323, Press = 0.347026885466374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -7875.9473 -7875.9473 -7951.4982 -7951.4982 292.39 292.39 23407.287 23407.287 -1667.8427 -1667.8427 181000 -7873.405 -7873.405 -7951.9911 -7951.9911 304.13659 304.13659 23410.891 23410.891 -1710.1535 -1710.1535 Loop time of 11.5404 on 1 procs for 1000 steps with 2000 atoms Performance: 7.487 ns/day, 3.206 hours/ns, 86.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.338 | 11.338 | 11.338 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040129 | 0.040129 | 0.040129 | 0.0 | 0.35 Output | 8.5491e-05 | 8.5491e-05 | 8.5491e-05 | 0.0 | 0.00 Modify | 0.14099 | 0.14099 | 0.14099 | 0.0 | 1.22 Other | | 0.02099 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276648.0 ave 276648 max 276648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276648 Ave neighs/atom = 138.32400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.453419058796, Press = 0.451219485210473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -7873.405 -7873.405 -7951.9911 -7951.9911 304.13659 304.13659 23410.891 23410.891 -1710.1535 -1710.1535 182000 -7876.5641 -7876.5641 -7949.7669 -7949.7669 283.30263 283.30263 23400.571 23400.571 -1004.7033 -1004.7033 Loop time of 11.6199 on 1 procs for 1000 steps with 2000 atoms Performance: 7.436 ns/day, 3.228 hours/ns, 86.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040535 | 0.040535 | 0.040535 | 0.0 | 0.35 Output | 8.6288e-05 | 8.6288e-05 | 8.6288e-05 | 0.0 | 0.00 Modify | 0.14376 | 0.14376 | 0.14376 | 0.0 | 1.24 Other | | 0.02159 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276620.0 ave 276620 max 276620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276620 Ave neighs/atom = 138.31000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43874832262, Press = 0.529215079503478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -7876.5641 -7876.5641 -7949.7669 -7949.7669 283.30263 283.30263 23400.571 23400.571 -1004.7033 -1004.7033 183000 -7875.9225 -7875.9225 -7952.3562 -7952.3562 295.80634 295.80634 23370.745 23370.745 999.52524 999.52524 Loop time of 11.7497 on 1 procs for 1000 steps with 2000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.109 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.539 | 11.539 | 11.539 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041246 | 0.041246 | 0.041246 | 0.0 | 0.35 Output | 0.00010108 | 0.00010108 | 0.00010108 | 0.0 | 0.00 Modify | 0.14722 | 0.14722 | 0.14722 | 0.0 | 1.25 Other | | 0.02237 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276872.0 ave 276872 max 276872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276872 Ave neighs/atom = 138.43600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430144348147, Press = 0.462707284450674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -7875.9225 -7875.9225 -7952.3562 -7952.3562 295.80634 295.80634 23370.745 23370.745 999.52524 999.52524 184000 -7872.6909 -7872.6909 -7950.6794 -7950.6794 301.82358 301.82358 23390.915 23390.915 -815.99773 -815.99773 Loop time of 11.5594 on 1 procs for 1000 steps with 2000 atoms Performance: 7.474 ns/day, 3.211 hours/ns, 86.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.357 | 11.357 | 11.357 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040147 | 0.040147 | 0.040147 | 0.0 | 0.35 Output | 8.3902e-05 | 8.3902e-05 | 8.3902e-05 | 0.0 | 0.00 Modify | 0.14134 | 0.14134 | 0.14134 | 0.0 | 1.22 Other | | 0.02119 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276970.0 ave 276970 max 276970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276970 Ave neighs/atom = 138.48500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.422657012136, Press = 0.215579785811901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -7872.6909 -7872.6909 -7950.6794 -7950.6794 301.82358 301.82358 23390.915 23390.915 -815.99773 -815.99773 185000 -7878.2979 -7878.2979 -7953.6145 -7953.6145 291.48273 291.48273 23375.17 23375.17 234.76468 234.76468 Loop time of 11.8903 on 1 procs for 1000 steps with 2000 atoms Performance: 7.266 ns/day, 3.303 hours/ns, 84.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.675 | 11.675 | 11.675 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04187 | 0.04187 | 0.04187 | 0.0 | 0.35 Output | 8.1805e-05 | 8.1805e-05 | 8.1805e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 1.27 Other | | 0.02229 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277084.0 ave 277084 max 277084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277084 Ave neighs/atom = 138.54200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415952243331, Press = 0.161932216233299 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -7878.2979 -7878.2979 -7953.6145 -7953.6145 291.48273 291.48273 23375.17 23375.17 234.76468 234.76468 186000 -7875.297 -7875.297 -7952.6036 -7952.6036 299.18422 299.18422 23357.289 23357.289 1843.2059 1843.2059 Loop time of 11.6748 on 1 procs for 1000 steps with 2000 atoms Performance: 7.401 ns/day, 3.243 hours/ns, 85.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040626 | 0.040626 | 0.040626 | 0.0 | 0.35 Output | 0.00019361 | 0.00019361 | 0.00019361 | 0.0 | 0.00 Modify | 0.14443 | 0.14443 | 0.14443 | 0.0 | 1.24 Other | | 0.02179 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277082.0 ave 277082 max 277082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277082 Ave neighs/atom = 138.54100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419029465521, Press = -0.0395890835305783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -7875.297 -7875.297 -7952.6036 -7952.6036 299.18422 299.18422 23357.289 23357.289 1843.2059 1843.2059 187000 -7874.3845 -7874.3845 -7951.6928 -7951.6928 299.19133 299.19133 23338.028 23338.028 3107.5762 3107.5762 Loop time of 11.6603 on 1 procs for 1000 steps with 2000 atoms Performance: 7.410 ns/day, 3.239 hours/ns, 85.761 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.453 | 11.453 | 11.453 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040823 | 0.040823 | 0.040823 | 0.0 | 0.35 Output | 9.9929e-05 | 9.9929e-05 | 9.9929e-05 | 0.0 | 0.00 Modify | 0.14444 | 0.14444 | 0.14444 | 0.0 | 1.24 Other | | 0.02221 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277186.0 ave 277186 max 277186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277186 Ave neighs/atom = 138.59300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.422348028163, Press = -0.121350354963601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -7874.3845 -7874.3845 -7951.6928 -7951.6928 299.19133 299.19133 23338.028 23338.028 3107.5762 3107.5762 188000 -7874.161 -7874.161 -7949.9269 -7949.9269 293.22163 293.22163 23347.573 23347.573 2575.3816 2575.3816 Loop time of 11.8276 on 1 procs for 1000 steps with 2000 atoms Performance: 7.305 ns/day, 3.285 hours/ns, 84.548 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.615 | 11.615 | 11.615 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041459 | 0.041459 | 0.041459 | 0.0 | 0.35 Output | 8.3309e-05 | 8.3309e-05 | 8.3309e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 1.25 Other | | 0.0223 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277512.0 ave 277512 max 277512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277512 Ave neighs/atom = 138.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438191625283, Press = -0.502942190421777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -7874.161 -7874.161 -7949.9269 -7949.9269 293.22163 293.22163 23347.573 23347.573 2575.3816 2575.3816 189000 -7875.0778 -7875.0778 -7952.1215 -7952.1215 298.16703 298.16703 23380.271 23380.271 177.47083 177.47083 Loop time of 11.807 on 1 procs for 1000 steps with 2000 atoms Performance: 7.318 ns/day, 3.280 hours/ns, 84.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.596 | 11.596 | 11.596 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 0.35 Output | 9.7774e-05 | 9.7774e-05 | 9.7774e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 1.25 Other | | 0.02179 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277698.0 ave 277698 max 277698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277698 Ave neighs/atom = 138.84900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439491504973, Press = -0.156394222248137 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -7875.0778 -7875.0778 -7952.1215 -7952.1215 298.16703 298.16703 23380.271 23380.271 177.47083 177.47083 190000 -7874.5763 -7874.5763 -7951.5427 -7951.5427 297.86824 297.86824 23391.804 23391.804 -427.26606 -427.26606 Loop time of 11.863 on 1 procs for 1000 steps with 2000 atoms Performance: 7.283 ns/day, 3.295 hours/ns, 84.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041774 | 0.041774 | 0.041774 | 0.0 | 0.35 Output | 8.5437e-05 | 8.5437e-05 | 8.5437e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 1.26 Other | | 0.02228 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277300.0 ave 277300 max 277300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277300 Ave neighs/atom = 138.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.454655082233, Press = -0.101287574551766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -7874.5763 -7874.5763 -7951.5427 -7951.5427 297.86824 297.86824 23391.804 23391.804 -427.26606 -427.26606 191000 -7873.6156 -7873.6156 -7948.938 -7948.938 291.50533 291.50533 23400.067 23400.067 -895.06162 -895.06162 Loop time of 11.6704 on 1 procs for 1000 steps with 2000 atoms Performance: 7.403 ns/day, 3.242 hours/ns, 85.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.463 | 11.463 | 11.463 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040692 | 0.040692 | 0.040692 | 0.0 | 0.35 Output | 6.5918e-05 | 6.5918e-05 | 6.5918e-05 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 1.24 Other | | 0.02179 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276880.0 ave 276880 max 276880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276880 Ave neighs/atom = 138.44000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45330507242, Press = 0.0167750036316439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -7873.6156 -7873.6156 -7948.938 -7948.938 291.50533 291.50533 23400.067 23400.067 -895.06162 -895.06162 192000 -7880.0667 -7880.0667 -7953.7621 -7953.7621 285.20891 285.20891 23395.236 23395.236 -1277.8417 -1277.8417 Loop time of 11.5794 on 1 procs for 1000 steps with 2000 atoms Performance: 7.462 ns/day, 3.217 hours/ns, 86.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.375 | 11.375 | 11.375 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040355 | 0.040355 | 0.040355 | 0.0 | 0.35 Output | 8.8873e-05 | 8.8873e-05 | 8.8873e-05 | 0.0 | 0.00 Modify | 0.14252 | 0.14252 | 0.14252 | 0.0 | 1.23 Other | | 0.02146 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276924.0 ave 276924 max 276924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276924 Ave neighs/atom = 138.46200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440249781504, Press = 0.0601193579667769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -7880.0667 -7880.0667 -7953.7621 -7953.7621 285.20891 285.20891 23395.236 23395.236 -1277.8417 -1277.8417 193000 -7874.7022 -7874.7022 -7950.1007 -7950.1007 291.79982 291.79982 23401.862 23401.862 -1317.5951 -1317.5951 Loop time of 11.5721 on 1 procs for 1000 steps with 2000 atoms Performance: 7.466 ns/day, 3.214 hours/ns, 86.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040308 | 0.040308 | 0.040308 | 0.0 | 0.35 Output | 6.1946e-05 | 6.1946e-05 | 6.1946e-05 | 0.0 | 0.00 Modify | 0.14204 | 0.14204 | 0.14204 | 0.0 | 1.23 Other | | 0.02154 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276822.0 ave 276822 max 276822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276822 Ave neighs/atom = 138.41100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433069991861, Press = 0.356779473751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -7874.7022 -7874.7022 -7950.1007 -7950.1007 291.79982 291.79982 23401.862 23401.862 -1317.5951 -1317.5951 194000 -7878.9851 -7878.9851 -7954.1356 -7954.1356 290.8403 290.8403 23387.306 23387.306 -910.67615 -910.67615 Loop time of 11.5176 on 1 procs for 1000 steps with 2000 atoms Performance: 7.502 ns/day, 3.199 hours/ns, 86.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.316 | 11.316 | 11.316 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039965 | 0.039965 | 0.039965 | 0.0 | 0.35 Output | 8.3916e-05 | 8.3916e-05 | 8.3916e-05 | 0.0 | 0.00 Modify | 0.14063 | 0.14063 | 0.14063 | 0.0 | 1.22 Other | | 0.02095 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276960.0 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41648920439, Press = 0.41159603057008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -7878.9851 -7878.9851 -7954.1356 -7954.1356 290.8403 290.8403 23387.306 23387.306 -910.67615 -910.67615 195000 -7872.806 -7872.806 -7949.4653 -7949.4653 296.67948 296.67948 23361.506 23361.506 1529.1009 1529.1009 Loop time of 11.7583 on 1 procs for 1000 steps with 2000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.547 | 11.547 | 11.547 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 0.35 Output | 8.4916e-05 | 8.4916e-05 | 8.4916e-05 | 0.0 | 0.00 Modify | 0.14741 | 0.14741 | 0.14741 | 0.0 | 1.25 Other | | 0.02207 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276808.0 ave 276808 max 276808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276808 Ave neighs/atom = 138.40400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416290233256, Press = 0.417778081669941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -7872.806 -7872.806 -7949.4653 -7949.4653 296.67948 296.67948 23361.506 23361.506 1529.1009 1529.1009 196000 -7874.7124 -7874.7124 -7952.6392 -7952.6392 301.58443 301.58443 23339.392 23339.392 2735.9145 2735.9145 Loop time of 11.6217 on 1 procs for 1000 steps with 2000 atoms Performance: 7.434 ns/day, 3.228 hours/ns, 86.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.415 | 11.415 | 11.415 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040543 | 0.040543 | 0.040543 | 0.0 | 0.35 Output | 8.4852e-05 | 8.4852e-05 | 8.4852e-05 | 0.0 | 0.00 Modify | 0.14401 | 0.14401 | 0.14401 | 0.0 | 1.24 Other | | 0.02192 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277330.0 ave 277330 max 277330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277330 Ave neighs/atom = 138.66500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406433849901, Press = 0.246471649563348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -7874.7124 -7874.7124 -7952.6392 -7952.6392 301.58443 301.58443 23339.392 23339.392 2735.9145 2735.9145 197000 -7878.2623 -7878.2623 -7952.4472 -7952.4472 287.10314 287.10314 23336.083 23336.083 2964.1146 2964.1146 Loop time of 11.5314 on 1 procs for 1000 steps with 2000 atoms Performance: 7.493 ns/day, 3.203 hours/ns, 86.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.329 | 11.329 | 11.329 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040003 | 0.040003 | 0.040003 | 0.0 | 0.35 Output | 0.00021284 | 0.00021284 | 0.00021284 | 0.0 | 0.00 Modify | 0.14098 | 0.14098 | 0.14098 | 0.0 | 1.22 Other | | 0.02132 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277740.0 ave 277740 max 277740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277740 Ave neighs/atom = 138.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399841739243, Press = -0.0578033990903749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -7878.2623 -7878.2623 -7952.4472 -7952.4472 287.10314 287.10314 23336.083 23336.083 2964.1146 2964.1146 198000 -7874.5892 -7874.5892 -7950.6931 -7950.6931 294.52994 294.52994 23362.162 23362.162 1226.9484 1226.9484 Loop time of 11.6097 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.404 | 11.404 | 11.404 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040385 | 0.040385 | 0.040385 | 0.0 | 0.35 Output | 8.5813e-05 | 8.5813e-05 | 8.5813e-05 | 0.0 | 0.00 Modify | 0.14355 | 0.14355 | 0.14355 | 0.0 | 1.24 Other | | 0.02144 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277450.0 ave 277450 max 277450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277450 Ave neighs/atom = 138.72500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382089594284, Press = -0.239447098760912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -7874.5892 -7874.5892 -7950.6931 -7950.6931 294.52994 294.52994 23362.162 23362.162 1226.9484 1226.9484 199000 -7877.8258 -7877.8258 -7952.2504 -7952.2504 288.03084 288.03084 23384.402 23384.402 -414.48577 -414.48577 Loop time of 11.5876 on 1 procs for 1000 steps with 2000 atoms Performance: 7.456 ns/day, 3.219 hours/ns, 86.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.383 | 11.383 | 11.383 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04043 | 0.04043 | 0.04043 | 0.0 | 0.35 Output | 9.7731e-05 | 9.7731e-05 | 9.7731e-05 | 0.0 | 0.00 Modify | 0.14296 | 0.14296 | 0.14296 | 0.0 | 1.23 Other | | 0.02153 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277460.0 ave 277460 max 277460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277460 Ave neighs/atom = 138.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37921030061, Press = -0.182376546717998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -7877.8258 -7877.8258 -7952.2504 -7952.2504 288.03084 288.03084 23384.402 23384.402 -414.48577 -414.48577 200000 -7874.8865 -7874.8865 -7949.5961 -7949.5961 289.13385 289.13385 23395.017 23395.017 -738.43585 -738.43585 Loop time of 11.5288 on 1 procs for 1000 steps with 2000 atoms Performance: 7.494 ns/day, 3.202 hours/ns, 86.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.326 | 11.326 | 11.326 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04012 | 0.04012 | 0.04012 | 0.0 | 0.35 Output | 8.7184e-05 | 8.7184e-05 | 8.7184e-05 | 0.0 | 0.00 Modify | 0.14109 | 0.14109 | 0.14109 | 0.0 | 1.22 Other | | 0.02112 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277042.0 ave 277042 max 277042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277042 Ave neighs/atom = 138.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377598654748, Press = -0.146127777020003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -7874.8865 -7874.8865 -7949.5961 -7949.5961 289.13385 289.13385 23395.017 23395.017 -738.43585 -738.43585 201000 -7874.7737 -7874.7737 -7950.9904 -7950.9904 294.96669 294.96669 23407.114 23407.114 -1973.7671 -1973.7671 Loop time of 11.5302 on 1 procs for 1000 steps with 2000 atoms Performance: 7.493 ns/day, 3.203 hours/ns, 86.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040169 | 0.040169 | 0.040169 | 0.0 | 0.35 Output | 8.2387e-05 | 8.2387e-05 | 8.2387e-05 | 0.0 | 0.00 Modify | 0.14054 | 0.14054 | 0.14054 | 0.0 | 1.22 Other | | 0.02113 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277058.0 ave 277058 max 277058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277058 Ave neighs/atom = 138.52900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379471740526, Press = -0.133751205037871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -7874.7737 -7874.7737 -7950.9904 -7950.9904 294.96669 294.96669 23407.114 23407.114 -1973.7671 -1973.7671 202000 -7876.4038 -7876.4038 -7951.2233 -7951.2233 289.5592 289.5592 23403.435 23403.435 -1230.0154 -1230.0154 Loop time of 11.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.404 | 11.404 | 11.404 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040718 | 0.040718 | 0.040718 | 0.0 | 0.35 Output | 6.1515e-05 | 6.1515e-05 | 6.1515e-05 | 0.0 | 0.00 Modify | 0.14377 | 0.14377 | 0.14377 | 0.0 | 1.24 Other | | 0.02174 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276894.0 ave 276894 max 276894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276894 Ave neighs/atom = 138.44700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378115616046, Press = 0.21546658055525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -7876.4038 -7876.4038 -7951.2233 -7951.2233 289.5592 289.5592 23403.435 23403.435 -1230.0154 -1230.0154 203000 -7874.1815 -7874.1815 -7950.7295 -7950.7295 296.24869 296.24869 23387.64 23387.64 -449.77182 -449.77182 Loop time of 11.5189 on 1 procs for 1000 steps with 2000 atoms Performance: 7.501 ns/day, 3.200 hours/ns, 86.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.317 | 11.317 | 11.317 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040114 | 0.040114 | 0.040114 | 0.0 | 0.35 Output | 6.9964e-05 | 6.9964e-05 | 6.9964e-05 | 0.0 | 0.00 Modify | 0.14064 | 0.14064 | 0.14064 | 0.0 | 1.22 Other | | 0.0209 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276882.0 ave 276882 max 276882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276882 Ave neighs/atom = 138.44100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375088786957, Press = 0.253458946639646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -7874.1815 -7874.1815 -7950.7295 -7950.7295 296.24869 296.24869 23387.64 23387.64 -449.77182 -449.77182 204000 -7873.7939 -7873.7939 -7950.0451 -7950.0451 295.10029 295.10029 23382.013 23382.013 189.70395 189.70395 Loop time of 11.5401 on 1 procs for 1000 steps with 2000 atoms Performance: 7.487 ns/day, 3.206 hours/ns, 86.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.337 | 11.337 | 11.337 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040162 | 0.040162 | 0.040162 | 0.0 | 0.35 Output | 6.661e-05 | 6.661e-05 | 6.661e-05 | 0.0 | 0.00 Modify | 0.14153 | 0.14153 | 0.14153 | 0.0 | 1.23 Other | | 0.0215 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277090.0 ave 277090 max 277090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277090 Ave neighs/atom = 138.54500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37796507, Press = 0.246443020803807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -7873.7939 -7873.7939 -7950.0451 -7950.0451 295.10029 295.10029 23382.013 23382.013 189.70395 189.70395 205000 -7879.6842 -7879.6842 -7952.6439 -7952.6439 282.36176 282.36176 23370.626 23370.626 451.9286 451.9286 Loop time of 11.6866 on 1 procs for 1000 steps with 2000 atoms Performance: 7.393 ns/day, 3.246 hours/ns, 85.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040942 | 0.040942 | 0.040942 | 0.0 | 0.35 Output | 6.1296e-05 | 6.1296e-05 | 6.1296e-05 | 0.0 | 0.00 Modify | 0.14436 | 0.14436 | 0.14436 | 0.0 | 1.24 Other | | 0.02151 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277338.0 ave 277338 max 277338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277338 Ave neighs/atom = 138.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369628874448, Press = 0.403751870303106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -7879.6842 -7879.6842 -7952.6439 -7952.6439 282.36176 282.36176 23370.626 23370.626 451.9286 451.9286 206000 -7874.1834 -7874.1834 -7953.0853 -7953.0853 305.35853 305.35853 23355.443 23355.443 1628.0036 1628.0036 Loop time of 11.5978 on 1 procs for 1000 steps with 2000 atoms Performance: 7.450 ns/day, 3.222 hours/ns, 86.223 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040582 | 0.040582 | 0.040582 | 0.0 | 0.35 Output | 8.401e-05 | 8.401e-05 | 8.401e-05 | 0.0 | 0.00 Modify | 0.14299 | 0.14299 | 0.14299 | 0.0 | 1.23 Other | | 0.02227 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277384.0 ave 277384 max 277384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277384 Ave neighs/atom = 138.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359479822374, Press = 0.484411982835516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -7874.1834 -7874.1834 -7953.0853 -7953.0853 305.35853 305.35853 23355.443 23355.443 1628.0036 1628.0036 207000 -7878.2117 -7878.2117 -7951.8168 -7951.8168 284.85913 284.85913 23311.989 23311.989 4555.9233 4555.9233 Loop time of 11.556 on 1 procs for 1000 steps with 2000 atoms Performance: 7.477 ns/day, 3.210 hours/ns, 86.535 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.353 | 11.353 | 11.353 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040308 | 0.040308 | 0.040308 | 0.0 | 0.35 Output | 7.7076e-05 | 7.7076e-05 | 7.7076e-05 | 0.0 | 0.00 Modify | 0.1413 | 0.1413 | 0.1413 | 0.0 | 1.22 Other | | 0.02152 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277440.0 ave 277440 max 277440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277440 Ave neighs/atom = 138.72000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346755805186, Press = 0.519785248106208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -7878.2117 -7878.2117 -7951.8168 -7951.8168 284.85913 284.85913 23311.989 23311.989 4555.9233 4555.9233 208000 -7874.0464 -7874.0464 -7950.7566 -7950.7566 296.87637 296.87637 23360.75 23360.75 1364.3648 1364.3648 Loop time of 11.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.471 ns/day, 3.213 hours/ns, 86.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.363 | 11.363 | 11.363 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040259 | 0.040259 | 0.040259 | 0.0 | 0.35 Output | 8.2803e-05 | 8.2803e-05 | 8.2803e-05 | 0.0 | 0.00 Modify | 0.14111 | 0.14111 | 0.14111 | 0.0 | 1.22 Other | | 0.02114 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277982.0 ave 277982 max 277982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277982 Ave neighs/atom = 138.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.334264303859, Press = 0.265334419645476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -7874.0464 -7874.0464 -7950.7566 -7950.7566 296.87637 296.87637 23360.75 23360.75 1364.3648 1364.3648 209000 -7879.298 -7879.298 -7952.4893 -7952.4893 283.25783 283.25783 23373.6 23373.6 415.24997 415.24997 Loop time of 11.5196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.500 ns/day, 3.200 hours/ns, 86.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.318 | 11.318 | 11.318 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040273 | 0.040273 | 0.040273 | 0.0 | 0.35 Output | 8.8335e-05 | 8.8335e-05 | 8.8335e-05 | 0.0 | 0.00 Modify | 0.14054 | 0.14054 | 0.14054 | 0.0 | 1.22 Other | | 0.02102 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277444.0 ave 277444 max 277444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277444 Ave neighs/atom = 138.72200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.324101990177, Press = 0.35100844316418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -7879.298 -7879.298 -7952.4893 -7952.4893 283.25783 283.25783 23373.6 23373.6 415.24997 415.24997 210000 -7875.4382 -7875.4382 -7951.3568 -7951.3568 293.81254 293.81254 23378.81 23378.81 121.3945 121.3945 Loop time of 11.551 on 1 procs for 1000 steps with 2000 atoms Performance: 7.480 ns/day, 3.209 hours/ns, 86.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040309 | 0.040309 | 0.040309 | 0.0 | 0.35 Output | 0.00013117 | 0.00013117 | 0.00013117 | 0.0 | 0.00 Modify | 0.14063 | 0.14063 | 0.14063 | 0.0 | 1.22 Other | | 0.02127 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277104.0 ave 277104 max 277104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277104 Ave neighs/atom = 138.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.316222180035, Press = 0.28643720862308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -7875.4382 -7875.4382 -7951.3568 -7951.3568 293.81254 293.81254 23378.81 23378.81 121.3945 121.3945 211000 -7875.0771 -7875.0771 -7951.7112 -7951.7112 296.58164 296.58164 23379.48 23379.48 381.1011 381.1011 Loop time of 11.5863 on 1 procs for 1000 steps with 2000 atoms Performance: 7.457 ns/day, 3.218 hours/ns, 86.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 0.35 Output | 9.3267e-05 | 9.3267e-05 | 9.3267e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 1.22 Other | | 0.02141 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270.0 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.312064842656, Press = 0.510157552023025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -7875.0771 -7875.0771 -7951.7112 -7951.7112 296.58164 296.58164 23379.48 23379.48 381.1011 381.1011 212000 -7873.8902 -7873.8902 -7949.9508 -7949.9508 294.36216 294.36216 23360.131 23360.131 1705.6854 1705.6854 Loop time of 11.569 on 1 procs for 1000 steps with 2000 atoms Performance: 7.468 ns/day, 3.214 hours/ns, 86.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.366 | 11.366 | 11.366 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04036 | 0.04036 | 0.04036 | 0.0 | 0.35 Output | 0.00014502 | 0.00014502 | 0.00014502 | 0.0 | 0.00 Modify | 0.14159 | 0.14159 | 0.14159 | 0.0 | 1.22 Other | | 0.02131 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277020.0 ave 277020 max 277020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277020 Ave neighs/atom = 138.51000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.327073736414, Press = 0.713496598311116 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -7873.8902 -7873.8902 -7949.9508 -7949.9508 294.36216 294.36216 23360.131 23360.131 1705.6854 1705.6854 213000 -7876.1051 -7876.1051 -7951.7512 -7951.7512 292.75834 292.75834 23360.545 23360.545 1262.8064 1262.8064 Loop time of 11.5095 on 1 procs for 1000 steps with 2000 atoms Performance: 7.507 ns/day, 3.197 hours/ns, 86.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04008 | 0.04008 | 0.04008 | 0.0 | 0.35 Output | 7.9719e-05 | 7.9719e-05 | 7.9719e-05 | 0.0 | 0.00 Modify | 0.13997 | 0.13997 | 0.13997 | 0.0 | 1.22 Other | | 0.02103 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277610.0 ave 277610 max 277610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277610 Ave neighs/atom = 138.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.334330189198, Press = 0.354858587013551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -7876.1051 -7876.1051 -7951.7512 -7951.7512 292.75834 292.75834 23360.545 23360.545 1262.8064 1262.8064 214000 -7870.6206 -7870.6206 -7948.2368 -7948.2368 300.38296 300.38296 23362.329 23362.329 1655.4861 1655.4861 Loop time of 11.5915 on 1 procs for 1000 steps with 2000 atoms Performance: 7.454 ns/day, 3.220 hours/ns, 86.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040669 | 0.040669 | 0.040669 | 0.0 | 0.35 Output | 0.00012707 | 0.00012707 | 0.00012707 | 0.0 | 0.00 Modify | 0.14215 | 0.14215 | 0.14215 | 0.0 | 1.23 Other | | 0.02132 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277266.0 ave 277266 max 277266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277266 Ave neighs/atom = 138.63300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344456401228, Press = 0.261742077384683 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -7870.6206 -7870.6206 -7948.2368 -7948.2368 300.38296 300.38296 23362.329 23362.329 1655.4861 1655.4861 215000 -7875.1069 -7875.1069 -7951.7074 -7951.7074 296.45191 296.45191 23362.042 23362.042 1396.7013 1396.7013 Loop time of 11.5938 on 1 procs for 1000 steps with 2000 atoms Performance: 7.452 ns/day, 3.220 hours/ns, 86.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.39 | 11.39 | 11.39 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 0.35 Output | 9.2115e-05 | 9.2115e-05 | 9.2115e-05 | 0.0 | 0.00 Modify | 0.1421 | 0.1421 | 0.1421 | 0.0 | 1.23 Other | | 0.02128 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277724.0 ave 277724 max 277724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277724 Ave neighs/atom = 138.86200 Neighbor list builds = 0 Dangerous builds = 0 23383.5466439215 LAMMPS calculation completed